---------------------------------------------------------------------------------------------------- ------------------------------------ NCrystal Material Info ------------------------------------ ---------------------------------------------------------------------------------------------------- Data source: stdlib::GaSe_sg194_GalliumSelenide.ncmat ---------------------------------------------------------------------------------------------------- Density : 5.09486 g/cm3, 0.0412623 atoms/Aa^3 ---------------------------------------------------------------------------------------------------- Composition (by mole): 50% Ga 50% Se ---------------------------------------------------------------------------------------------------- Composition (by mass): 46.8833% Ga 53.1167% Se ---------------------------------------------------------------------------------------------------- Atom data: Ga = Ga(cohSL=7.288fm cohXS=6.67462barn incXS=0.16barn absXS=2.75barn mass=69.7232u Z=31) Se = Se(cohSL=7.97fm cohXS=7.98227barn incXS=0.32barn absXS=11.7barn mass=78.9933u Z=34) ---------------------------------------------------------------------------------------------------- Averaged quantities: Atomic mass : 74.3583u Absorption XS at 2200m/s : 7.225 barn Free scattering XS : 7.36766 barn Scattering length density : 3.1479 10^-6/Aa^2 ---------------------------------------------------------------------------------------------------- Temperature : 293.15 kelvin ---------------------------------------------------------------------------------------------------- State of matter: Solid (crystalline) ---------------------------------------------------------------------------------------------------- Space group number : 194 Lattice spacings [Aa] : 3.75 3.75 15.92 Lattice angles [deg] : 90 90 120 Unit cell volume [Aa^3] : 193.881 Atoms / unit cell : 8 ---------------------------------------------------------------------------------------------------- Atoms in unit cell (total 8): 4 Ga atoms [T_Debye=190.797K, MSD=0.0170048Aa^2] 4 Se atoms [T_Debye=183.898K, MSD=0.0161432Aa^2] ---------------------------------------------------------------------------------------------------- Atomic coordinates: Ga 1/3 2/3 3/5 Ga 1/3 2/3 9/10 Ga 2/3 1/3 1/10 Ga 2/3 1/3 2/5 Se 1/3 2/3 0.177 Se 1/3 2/3 0.323 Se 2/3 1/3 0.677 Se 2/3 1/3 0.823 ---------------------------------------------------------------------------------------------------- Dynamic info for Ga (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2011 points VDOS E_max: 39.0169 meV Dynamic info for Se (50%): type: S(alpha,beta) [from VDOS] VDOS Source: 2011 points VDOS E_max: 39.0169 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] 0 0 2 7.96 2 1.06559 0 0 4 3.98 2 9.75936 1 0 0 3.2476 6 8.75273 1 0 1 3.18206 12 0.927899 1 0 2 3.00696 12 0.251478 1 0 3 2.77004 12 7.90134 0 0 6 2.65333 2 0.324898 1 0 4 2.51621 12 2.29131 1 0 5 2.27358 12 2.9469 1 0 6 2.05474 12 0.0774367 (some planes left out for brevity, increase verbosity to show all) ----------------------------------------------------------------------------------------------------