---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::Al2O3_sg167_Corundum.ncmat ---------------------------------------------------------------------------------------------------- Density : 3.99122 g/cm3, 0.117867 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 60% O 40% Al ---------------------------------------------------------------------------------------------------- Composition (by mass): 47.0748% O 52.9252% Al ---------------------------------------------------------------------------------------------------- Atom data: O = O(cohSL=5.803fm cohXS=4.2317barn incXS=0.0008barn absXS=0.00019barn mass=15.9993u Z=8) Al = Al(cohSL=3.449fm cohXS=1.49485barn incXS=0.0082barn absXS=0.231barn mass=26.9815u Z=13) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 20.3922u Absorption XS at 2200m/s : 0.092514 barn Free scattering XS : 2.80589 barn Scattering length density : 5.72998 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 167 Lattice spacings [Aa] : 4.757 4.757 12.9877 Lattice angles [deg] : 90 90 120 Unit cell volume [Aa^3] : 254.524 Atoms / unit cell : 30 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 30): 18 O atoms [T_Debye=994.075K, MSD=0.00347696Aa^2] 12 Al atoms [T_Debye=742.637K, MSD=0.00334835Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: O 0 0.30625 1/4 O 0 0.69375 3/4 O 0.0270833 0.360417 11/12 O 0.0270833 2/3 5/12 O 0.30625 0 1/4 O 0.30625 0.30625 3/4 O 1/3 0.360417 5/12 O 1/3 0.972917 11/12 O 0.360417 0.0270833 7/12 O 0.360417 1/3 1/12 O 0.639583 2/3 11/12 O 0.639583 0.972917 5/12 O 2/3 0.0270833 1/12 O 2/3 0.639583 7/12 O 0.69375 0 3/4 O 0.69375 0.69375 1/4 O 0.972917 1/3 7/12 O 0.972917 0.639583 1/12 Al 0 0 0.14782 Al 0 0 0.35218 Al 0 0 0.64782 Al 0 0 0.85218 Al 1/3 2/3 0.0188467 Al 1/3 2/3 0.314487 Al 1/3 2/3 0.518847 Al 1/3 2/3 0.814487 Al 2/3 1/3 0.185513 Al 2/3 1/3 0.481153 Al 2/3 1/3 0.685513 Al 2/3 1/3 0.981153 ---------------------------------------------------------------------------------------------------- Dynamic info for O (60%): type: S(alpha,beta) [from VDOS] VDOS Source: 281 points VDOS E_max: 107.695 meV Dynamic info for Al (40%): type: S(alpha,beta) [from VDOS] VDOS Source: 352 points VDOS E_max: 106.803 meV ---------------------------------------------------------------------------------------------------- HKL info type: SymEqvGroup ---------------------------------------------------------------------------------------------------- HKL planes (d_lower = 0.1 Aa, d_upper = inf Aa): H K L d_hkl[Aa] Mult. FSquared[barn] 1 0 -2 3.47871 6 4.97203 1 0 4 2.5501 6 5.6695 2 -1 0 2.3785 6 0.82099 0 0 6 2.16462 2 51.8415 2 -1 3 2.0846 12 74.9373 2 0 2 1.96343 6 0.39766 2 0 -4 1.73936 6 26.7715 2 -1 6 1.6009 12 63.7065 3 -1 1 1.54602 12 6.91697 3 -1 -2 1.51417 12 0.120125 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------