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-0.235 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. |
Density14.79 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.000 | 38.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.002 | 155.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.012 | 38.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.019 | 155.2 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 0.021 | 173.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.032 | 38.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.041 | 116.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.050 | 289.2 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 0.058 | 173.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.065 | 289.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.073 | 310.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.078 | 212.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.084 | 289.2 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.101 | 246.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.104 | 155.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.126 | 344.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.127 | 344.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.135 | 242.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.141 | 303.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.157 | 38.8 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.161 | 300.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.194 | 246.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.197 | 171.6 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.213 | 300.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.217 | 271.6 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 0.222 | 173.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.232 | 194.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.246 | 38.8 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 0.264 | 173.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.280 | 98.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.285 | 38.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.285 | 194.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 0.301 | 98.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.303 | 246.2 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 0.321 | 173.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.323 | 194.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.327 | 343.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.342 | 171.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.344 | 155.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.346 | 257.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.354 | 273.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.387 | 38.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.390 | 257.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.400 | 303.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.406 | 155.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.406 | 155.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.415 | 194.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.419 | 214.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.428 | 349.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.435 | 289.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
361 | 139 | 139 | 0 | 0 | 0 |
139 | 318 | 192 | 0 | 0 | 0 |
139 | 192 | 318 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.2 | -2.7 | 0 | 0 | 0 |
-1 | -2.7 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 14.5 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV83 GPa |
Bulk Modulus KV215 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR215 GPa |
Shear Modulus GVRH81 GPa |
Bulk Modulus KVRH215 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.3188 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.1979 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.4213 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.3578 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.3260 | 0.063 | 3 |
Tl2Au (mp-30571) | 0.1535 | 0.000 | 2 |
Th2Ga (mp-568411) | 0.0093 | 0.000 | 2 |
Al2Cu (mp-998) | 0.0948 | 0.013 | 2 |
Th2Cu (mp-1034) | 0.1196 | 0.005 | 2 |
Hf2Si (mp-9938) | 0.0954 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ni_pv |
Final Energy/Atom-10.0670 eV |
Corrected Energy-60.4020 eV
-60.4020 eV = -60.4020 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)