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 / Atom-0.158 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density9.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb3Te4 + 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 ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.019 | 340.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.040 | 253.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.053 | 253.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.054 | 56.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.073 | 253.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.074 | 194.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.090 | 318.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.105 | 140.6 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.110 | 194.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.118 | 140.6 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.127 | 309.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.133 | 194.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.134 | 159.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.135 | 225.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.139 | 112.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.140 | 194.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.142 | 253.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.156 | 318.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.161 | 225.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.164 | 159.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.174 | 84.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.177 | 253.1 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.223 | 278.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.249 | 253.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.253 | 309.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.257 | 253.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.260 | 194.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.261 | 194.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.268 | 159.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.269 | 140.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.278 | 112.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.279 | 278.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.282 | 225.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.285 | 119.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.302 | 357.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.311 | 84.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.312 | 253.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.313 | 198.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.337 | 243.5 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.345 | 146.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.353 | 309.3 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.374 | 281.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.388 | 112.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.401 | 39.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.409 | 196.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.413 | 194.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.416 | 159.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.418 | 225.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.419 | 278.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.422 | 253.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
303 | 99 | 99 | 0 | 0 | 0 |
99 | 303 | 99 | 0 | 0 | 0 |
99 | 99 | 303 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -1 | -1 | 0 | 0 | 0 |
-1 | 3.9 | -1 | 0 | 0 | 0 |
-1 | -1 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 13.3 | 0 | 0 |
0 | 0 | 0 | 0 | 13.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV86 GPa |
Bulk Modulus KV167 GPa |
Shear Modulus GR84 GPa |
Bulk Modulus KR167 GPa |
Shear Modulus GVRH85 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V3Ga (mp-22568) | 0.0000 | 0.000 | 2 |
Cr3Os (mp-416) | 0.0000 | 0.030 | 2 |
Nb3Au (mp-2752) | 0.0000 | 0.027 | 2 |
GaMo3 (mp-2377) | 0.0000 | 0.000 | 2 |
Ti3Au (mp-1786) | 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 Te |
Final Energy/Atom-8.5196 eV |
Corrected Energy-68.1566 eV
-68.1566 eV = -68.1566 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)