Final Magnetic Moment0.000 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-0.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.594 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. |
Density6.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbP |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | -0.387 | 184.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | -0.236 | 312.7 |
C (mp-48) | <1 1 1> | <1 1 1> | -0.051 | 267.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.003 | 258.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.003 | 61.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.005 | 110.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.007 | 61.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.007 | 214.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.010 | 156.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.017 | 235.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.017 | 247.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.030 | 52.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 0.031 | 155.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.032 | 116.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 0.034 | 272.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.039 | 12.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.040 | 272.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.043 | 110.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.045 | 221.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.049 | 116.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.052 | 116.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.060 | 258.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.066 | 184.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.070 | 61.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.071 | 208.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.108 | 198.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.108 | 110.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.114 | 267.8 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.128 | 214.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.132 | 110.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.138 | 208.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.138 | 198.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.140 | 309.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.156 | 198.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.190 | 61.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.209 | 210.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.213 | 110.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.231 | 156.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.237 | 194.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.246 | 86.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.250 | 272.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.261 | 160.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.263 | 86.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.264 | 272.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.267 | 208.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.276 | 210.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.276 | 334.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.282 | 258.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.288 | 194.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.365 | 61.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
309 | 218 | 48 | 0 | 0 | 0 |
218 | 309 | 48 | 0 | 0 | 0 |
48 | 48 | 187 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 198 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -4.5 | -0.5 | 0 | 0 | 0 |
-4.5 | 6.5 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 21.2 | 0 | 0 |
0 | 0 | 0 | 0 | 21.2 | 0 |
0 | 0 | 0 | 0 | 0 | 5.1 |
Shear Modulus GV91 GPa |
Bulk Modulus KV159 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy2.46 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv P |
Final Energy/Atom-8.1450 eV |
Corrected Energy-32.5799 eV
-32.5799 eV = -32.5799 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)