Final Magnetic Moment0.003 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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density10.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi + Nb |
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 MauguinPm3n [223] |
Hall-P 4n 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 261.3 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.001 | 201.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.001 | 164.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.002 | 145.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.003 | 201.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.003 | 164.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.004 | 29.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.008 | 201.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.008 | 164.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.013 | 145.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.018 | 50.3 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.022 | 319.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.023 | 123.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.029 | 201.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.041 | 150.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.051 | 328.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.053 | 145.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.054 | 145.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.061 | 203.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.062 | 203.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.065 | 145.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.074 | 261.3 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.082 | 164.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.084 | 82.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.086 | 82.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.090 | 301.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.093 | 123.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.095 | 201.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.100 | 164.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.105 | 123.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.106 | 116.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.109 | 261.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.120 | 123.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.124 | 205.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.125 | 150.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.140 | 164.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.146 | 201.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.149 | 164.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.153 | 145.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.156 | 58.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.173 | 150.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.174 | 201.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.177 | 164.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.179 | 261.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.193 | 82.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.196 | 100.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.201 | 201.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.205 | 164.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.206 | 164.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.216 | 116.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
280 | 97 | 97 | 0 | 0 | 0 |
97 | 280 | 97 | 0 | 0 | 0 |
97 | 97 | 280 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 4.4 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 19.6 | 0 | 0 |
0 | 0 | 0 | 0 | 19.6 | 0 |
0 | 0 | 0 | 0 | 0 | 19.6 |
Shear Modulus GV67 GPa |
Bulk Modulus KV158 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR158 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH158 GPa |
Elastic Anisotropy0.42 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VGe3 (mp-672337) | 0.0000 | 0.343 | 2 |
Cr3Ga (mp-1231) | 0.0000 | 0.007 | 2 |
Mo3Ir (mp-1120) | 0.0000 | 0.065 | 2 |
Cr3Pt (mp-446) | 0.0000 | 0.075 | 2 |
V3Fe (mp-1079399) | 0.0000 | 0.000 | 2 |
Cs (mp-949029) | 0.0000 | 0.047 | 1 |
F2 (mp-21848) | 0.0000 | 0.000 | 1 |
Rb (mp-974620) | 0.0000 | 0.036 | 1 |
Cr (mp-17) | 0.0000 | 0.081 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Bi |
Final Energy/Atom-8.5160 eV |
Corrected Energy-68.1278 eV
-68.1278 eV = -68.1278 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)