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 / Atom0.456 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.479 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiB3 + B |
Band Gap0.295 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 153.8 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 222.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 207.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 207.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 136.7 |
C (mp-48) | <1 1 1> | <1 1 0> | 169.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 217.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 217.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 153.8 |
C (mp-66) | <1 1 1> | <1 1 1> | 88.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 72.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 88.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 217.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 153.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 88.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 307.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.7 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 217.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 153.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 265.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 217.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 153.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 314.1 |
C (mp-48) | <0 0 1> | <1 1 1> | 207.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 217.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 273.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 290.5 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 217.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 217.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 217.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 222.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 153.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 207.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 222.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 153.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 72.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 217.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 153.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 325.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 217.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 239.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 239.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 96.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 85.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 136.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
408 | 23 | 23 | 0 | 0 | 0 |
23 | 408 | 23 | 0 | 0 | 0 |
23 | 23 | 408 | 0 | 0 | 0 |
0 | 0 | 0 | -7 | 0 | 0 |
0 | 0 | 0 | 0 | -7 | 0 |
0 | 0 | 0 | 0 | 0 | -7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.1 | -0.1 | 0 | 0 | 0 |
-0.1 | 2.5 | -0.1 | 0 | 0 | 0 |
-0.1 | -0.1 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | -144.7 | 0 | 0 |
0 | 0 | 0 | 0 | -144.7 | 0 |
0 | 0 | 0 | 0 | 0 | -144.7 |
Shear Modulus GV73 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR-12 GPa |
Bulk Modulus KR151 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy-35.88 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HgB6 (mp-1096797) | 0.0000 | 0.406 | 2 |
PrB6 (mp-12762) | 0.0022 | 0.000 | 2 |
NdB6 (mp-1929) | 0.0067 | 0.000 | 2 |
LaB6 (mp-2680) | 0.0088 | 0.000 | 2 |
SmB6 (mp-6996) | 0.0110 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si B |
Final Energy/Atom-6.0443 eV |
Corrected Energy-42.3101 eV
-42.3101 eV = -42.3101 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)