Final Magnetic Moment0.005 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 / Atom-0.277 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.001 | 342.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.025 | 195.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.029 | 254.0 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.029 | 342.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.030 | 342.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.044 | 141.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.047 | 195.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.051 | 48.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.052 | 254.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.063 | 195.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.064 | 159.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.065 | 225.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.067 | 112.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.068 | 195.5 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.110 | 254.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.112 | 56.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.134 | 279.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.139 | 319.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.152 | 254.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.158 | 195.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.158 | 195.5 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.179 | 310.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.193 | 119.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.220 | 141.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.222 | 254.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.227 | 159.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.241 | 310.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.249 | 146.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.263 | 279.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.264 | 310.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.266 | 319.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.270 | 84.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.273 | 112.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.279 | 225.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.281 | 195.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.285 | 254.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.286 | 159.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.301 | 366.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.310 | 225.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.322 | 195.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.327 | 159.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.341 | 39.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.342 | 84.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.358 | 146.6 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.362 | 254.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.362 | 195.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.394 | 225.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.403 | 254.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.407 | 119.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.410 | 159.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
316 | 103 | 103 | 0 | 0 | 0 |
103 | 316 | 103 | 0 | 0 | 0 |
103 | 103 | 316 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 3.8 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 3.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.5 | 0 | 0 |
0 | 0 | 0 | 0 | 14.5 | 0 |
0 | 0 | 0 | 0 | 0 | 14.5 |
Shear Modulus GV84 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V3Au (mp-839) | 0.0000 | 0.000 | 2 |
SiMo3 (mp-1275) | 0.0000 | 0.000 | 2 |
Nb3Sn (mp-1326) | 0.0000 | 0.000 | 2 |
V3Co (mp-1585) | 0.0000 | 0.000 | 2 |
V3Si (mp-2567) | 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 | 0.085 | 1 |
W (mp-11334) | 0.0000 | 0.087 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Sb |
Final Energy/Atom-8.8856 eV |
Corrected Energy-71.0852 eV
-71.0852 eV = -71.0852 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)