Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.071 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Be17 + Be |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.000 | 201.3 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.002 | 201.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.002 | 268.4 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.003 | 268.4 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 0.006 | 214.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.007 | 61.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 61.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.007 | 201.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.008 | 294.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.008 | 201.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 0> | 0.011 | 268.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.011 | 311.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.013 | 247.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.013 | 263.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.013 | 108.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.015 | 279.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.016 | 108.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.018 | 173.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.020 | 232.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.022 | 108.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.023 | 277.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.023 | 107.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.028 | 61.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.029 | 311.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.030 | 61.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.031 | 61.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.031 | 232.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 0.034 | 214.7 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.037 | 92.9 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.042 | 268.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.043 | 263.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.045 | 232.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.045 | 268.4 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.048 | 346.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.049 | 346.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.051 | 309.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.053 | 15.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.054 | 201.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 1 0> | 0.060 | 107.4 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.062 | 214.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.064 | 185.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.066 | 201.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.067 | 173.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.072 | 139.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.072 | 294.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.073 | 61.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.077 | 201.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.078 | 201.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.078 | 123.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.080 | 268.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
221 | 131 | 12 | 0 | 0 | 0 |
131 | 221 | 12 | 0 | 0 | 0 |
12 | 12 | 343 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -4.1 | -0.1 | 0 | 0 | 0 |
-4.1 | 7 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 24.3 | 0 | 0 |
0 | 0 | 0 | 0 | 24.3 | 0 |
0 | 0 | 0 | 0 | 0 | 22.2 |
Shear Modulus GV67 GPa |
Bulk Modulus KV122 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR122 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH122 GPa |
Elastic Anisotropy1.68 |
Poisson's Ratio0.29 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points21 |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Ti_pv |
Final Energy/Atom-4.1215 eV |
Corrected Energy-53.5790 eV
-53.5790 eV = -53.5790 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)