Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.230 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.366 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiP |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | -1.193 | 283.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | -1.065 | 226.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | -0.962 | 198.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | -0.926 | 320.9 |
C (mp-48) | <1 1 1> | <1 1 0> | -0.768 | 200.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | -0.661 | 85.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.600 | 340.4 |
C (mp-48) | <0 0 1> | <1 0 0> | -0.583 | 141.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | -0.576 | 85.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | -0.570 | 160.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | -0.551 | 160.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | -0.544 | 280.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | -0.542 | 196.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -0.515 | 85.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | -0.515 | 245.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | -0.461 | 160.5 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | -0.450 | 226.9 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | -0.442 | 160.5 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | -0.436 | 120.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | -0.433 | 226.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | -0.422 | 170.2 |
C (mp-48) | <1 1 0> | <1 1 0> | -0.396 | 200.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | -0.381 | 141.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | -0.377 | 85.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | -0.370 | 141.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | -0.325 | 141.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | -0.313 | 312.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | -0.313 | 312.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | -0.293 | 141.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | -0.272 | 226.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | -0.258 | 312.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | -0.249 | 85.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | -0.246 | 280.8 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | -0.241 | 280.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | -0.228 | 280.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | -0.222 | 28.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | -0.195 | 28.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | -0.185 | 120.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | -0.183 | 255.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | -0.181 | 245.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | -0.174 | 198.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | -0.159 | 141.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | -0.141 | 312.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | -0.139 | 40.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.129 | 85.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | -0.114 | 368.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | -0.114 | 283.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | -0.110 | 85.1 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | -0.095 | 147.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | -0.093 | 240.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-5 | 83 | 83 | 0 | 0 | 0 |
83 | -5 | 83 | 0 | 0 | 0 |
83 | 83 | -5 | 0 | 0 | 0 |
0 | 0 | 0 | -67 | 0 | 0 |
0 | 0 | 0 | 0 | -67 | 0 |
0 | 0 | 0 | 0 | 0 | -67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-5.5 | 5.9 | 5.9 | 0 | 0 | 0 |
5.9 | -5.5 | 5.9 | 0 | 0 | 0 |
5.9 | 5.9 | -5.5 | 0 | 0 | 0 |
0 | 0 | 0 | -15 | 0 | 0 |
0 | 0 | 0 | 0 | -15 | 0 |
0 | 0 | 0 | 0 | 0 | -15 |
Shear Modulus GV-58 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR-55 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH-56 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio1.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
TiB (mp-10143) | 0.0000 | 1.553 | 2 |
AgSe (mp-379) | 0.0000 | 0.138 | 2 |
GaSb (mp-1156) | 0.0000 | 0.000 | 2 |
AlP (mp-1550) | 0.0000 | 0.000 | 2 |
SnSb (mp-16365) | 0.0000 | 0.161 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si P |
Final Energy/Atom-5.1882 eV |
Corrected Energy-10.3765 eV
-10.3765 eV = -10.3765 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)