NCMAT v5 # # Magnesium aluminate spinel (MgAl2O4, MAS, cubic, SG-227 / Fd-3m) # # Under usual conditions this phase exists from 0 to 2408K. # # Structure converted with ncrystal_onlinedb2ncmat from: # # "Structure and lattice vibrations of Mg-Al spinel solid # solution. Sample: Stoichiometric MgO.Al2O3" # Ishii, M., et al. (1982) # DOI: https://dx.doi.org/10.1007/BF00309015 # Crystallography Open Database entry 9005767 # https://www.crystallography.net/cod/9005767.html # # This crystal structure is also compatible with structure obtained from: # # https://www.crystallography.net/cod/5000120.html # https://www.materialsproject.org/materials/mp-3536 # # The VDOS curves were calculated using Phonopy[1] input files from[2] and # OCLIMAX[3] software by Kemal Ramic from ESS Spallation Physics group. # # References: # [1]: "First principles phonon calculations in materials science", # Atsushi Togo and Isao Tanaka, Scr. Mater., 108, 1-5 (2015) # [2]: Kyoto University database of phonon calculations. # Files for MgAl2O4 taken from: # http://phonondb.mtl.kyoto-u.ac.jp/ph20180417/d003/mp-3536.html # [3]: Cheng, Y. Q.; Kolesnikov, A. I.; Ramirez-Cuesta, A. J., "Calculation # of the Thermal Neutron Scattering Cross-Section of Solids Using OCLIMAX". # Journal of Chemical Theory and Computation 2020, 16 (8), 5212-5217. # @CELL cubic 8.0806 @SPACEGROUP 227 @ATOMPOSITIONS Mg 0 0 0 Mg 0 1/2 1/2 Mg 1/2 0 1/2 Mg 1/2 1/2 0 Mg 3/4 3/4 1/4 Mg 3/4 1/4 3/4 Mg 1/4 3/4 3/4 Mg 1/4 1/4 1/4 Al 5/8 5/8 5/8 Al 5/8 1/8 1/8 Al 1/8 5/8 1/8 Al 1/8 1/8 5/8 Al 3/8 1/8 7/8 Al 3/8 5/8 3/8 Al 7/8 1/8 3/8 Al 7/8 5/8 7/8 Al 1/8 3/8 7/8 Al 1/8 7/8 3/8 Al 5/8 3/8 3/8 Al 5/8 7/8 7/8 Al 3/8 7/8 1/8 Al 3/8 3/8 5/8 Al 7/8 7/8 5/8 Al 7/8 3/8 1/8 O .3873 .3873 .3873 O .3873 .8873 .8873 O .8873 .3873 .8873 O .8873 .8873 .3873 O .1373 .3627 .6373 O .1373 .8627 .1373 O .6373 .3627 .1373 O .6373 .8627 .6373 O .6127 .8873 .1127 O .6127 .3873 .6127 O .1127 .8873 .6127 O .1127 .3873 .1127 O .8873 .6127 .1127 O .8873 .1127 .6127 O .3873 .6127 .6127 O .3873 .1127 .1127 O .3627 .1373 .6373 O .3627 .6373 .1373 O .8627 .1373 .1373 O .8627 .6373 .6373 O .8627 .3627 .3627 O .8627 .8627 .8627 O .3627 .3627 .8627 O .3627 .8627 .3627 O .1373 .6373 .3627 O .1373 .1373 .8627 O .6373 .6373 .8627 O .6373 .1373 .3627 O .6127 .1127 .8873 O .6127 .6127 .3873 O .1127 .1127 .3873 O .1127 .6127 .8873 @DYNINFO element Mg fraction 1/7 type vdos vdos_egrid .0134995 .0979966 vdos_density .0553881 .0714319 .0717923 .100938 .114237 .117097 .0988535 .115213 .107124 .106863 .116223 .101809 .115116 .115564 .110819 .113813 .112489 .112795 .138892 .226769 .410325 .418039 .390482 .378595 .41976 .571447 .661178 .564542 .31187 .167437 .152023 .163495 .190226 .2418 .275125 .283373 .288929 .307892 .373868 .424874 .50631 .596245 .578742 .510127 .550196 .654189 .629497 .581952 .537208 .600608 .833622 1 .916839 .849668 .799587 .678979 .548657 .471543 .46962 .538462 .607153 .552321 .403815 .300096 .288305 .309575 .322519 .336724 .317746 .241581 .173735 .189484 .259207 .296595 .294771 .282645 .269639 .271193 .307589 .368175 .38714 .320833 .24282 .180439 .121933 .086823 .0770998 .0805193 .0868818 .0983452 .126162 .180842 .264451 .33536 .307025 .180785 .0810905 .0521432 .0552714 .0684017 .0915222 .12279 .143874 .141967 .125748 .110573 .105563 .10463 .0997518 .101721 .117475 .137896 .160363 .187928 .22594 .263541 .254597 .18958 .125365 .0970059 .0926203 .0964878 .103523 .112903 .124201 .134228 .138559 .140257 .150849 .184298 .24628 .319285 .362184 .331857 .239561 .147468 .0920575 .0632692 .0450799 .0346136 .0329564 .0362489 .0373629 .0339235 .0291016 .0239905 .0166214 .00820869 .00257651 .000479 5.24299e-05 2.23369e-05 .000123647 .000524709 .00159309 .00388057 .00876467 .0196471 .0415479 .0775934 .125391 .175238 .205073 .187553 .125115 .0579315 .0179781 .00362998 .000463543 3.64909e-05 @DYNINFO element Al fraction 2/7 type vdos vdos_egrid .0134995 .0979966 vdos_density .0538321 .071248 .0689433 .0933803 .106849 .108064 .0918543 .108416 .100858 .102606 .110105 .100405 .111095 .115145 .109395 .117099 .120017 .123812 .139163 .161591 .230948 .228073 .216265 .222657 .280868 .40973 .501091 .464689 .354593 .313213 .315033 .305173 .28745 .284139 .29554 .301661 .306485 .277662 .294787 .330281 .396742 .487595 .500217 .403045 .353524 .330926 .273999 .231358 .20396 .222059 .311955 .393418 .379415 .346545 .318214 .271938 .227218 .19314 .174805 .171755 .173603 .174145 .173655 .172367 .206224 .246842 .244948 .267086 .333384 .359016 .376197 .445673 .527058 .528998 .491951 .476392 .498681 .566831 .643283 .671534 .614266 .481794 .370868 .313477 .275448 .238137 .216427 .22308 .249398 .309262 .430992 .623805 .861387 1 .843936 .480067 .236634 .186507 .218118 .27043 .330502 .382297 .385598 .335856 .268384 .212514 .182298 .173511 .174496 .187467 .210899 .227725 .231152 .226921 .227738 .233543 .214176 .164163 .121738 .106428 .108385 .119928 .137656 .15596 .174923 .20032 .225548 .235223 .225508 .199948 .174684 .175346 .210671 .267111 .326909 .374887 .392022 .361165 .296364 .246048 .25157 .294925 .31484 .287194 .240483 .190635 .127443 .0612903 .0188946 .00347258 .000364218 2.56934e-05 2.96868e-05 .000125456 .000398685 .00104002 .00247097 .00548651 .0110018 .0196343 .0317727 .046556 .0578846 .0555944 .0383239 .0181145 .00569339 .00115851 .000148638 1.17338e-05 @DYNINFO element O fraction 4/7 type vdos vdos_egrid .0144995 .0979966 vdos_density .044024 .0597153 .0676571 .0684187 .0578531 .0679656 .0630326 .0636483 .0682322 .0615123 .0680582 .0695872 .0659992 .0694398 .0703513 .0712348 .0790447 .0925629 .132434 .129723 .121305 .119676 .13932 .194767 .232066 .207148 .137787 .101683 .0969751 .0942683 .0920968 .0961711 .101776 .101992 .101684 .0981232 .107189 .116892 .133347 .152235 .14841 .125986 .121849 .128149 .116218 .10561 .0964306 .104376 .143078 .176541 .17101 .162656 .162862 .173517 .208741 .245909 .279872 .332349 .383323 .378202 .333608 .321495 .384339 .471977 .505124 .503399 .489426 .440866 .384948 .416825 .50398 .53529 .507081 .454731 .449123 .525652 .5933 .555706 .44367 .319592 .238165 .228089 .255095 .261202 .256071 .271118 .300455 .328461 .363168 .435322 .552387 .62689 .536383 .334758 .218558 .222556 .270432 .317893 .355394 .376523 .35558 .302377 .259963 .248614 .26424 .285679 .295468 .307201 .331113 .348348 .350382 .355972 .38112 .411687 .396381 .322556 .249761 .21907 .223482 .253104 .303922 .365208 .425883 .472037 .488113 .485844 .495179 .538486 .645767 .822659 .986971 1 .845716 .655186 .513095 .40101 .306615 .259962 .284695 .348554 .382116 .359076 .309999 .250779 .169115 .0815315 .0251385 .00462189 .000539407 .000510783 .00251249 .00832707 .0194738 .037894 .0719704 .134771 .22954 .342557 .452193 .536415 .558407 .473087 .299928 .13388 .0404106 .00799125 .00100547 7.83744e-05