Final Magnetic Moment0.001 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-2.293 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. |
Density7.01 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.001 | 231.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.001 | 163.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.002 | 94.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.006 | 272.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.006 | 31.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.006 | 25.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.007 | 125.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.007 | 18.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.007 | 102.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.007 | 282.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.008 | 72.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.008 | 282.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.010 | 72.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.020 | 94.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.049 | 231.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.049 | 205.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.054 | 145.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.055 | 282.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.057 | 154.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.069 | 51.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.075 | 36.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.077 | 145.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.097 | 163.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.101 | 163.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.101 | 125.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.103 | 125.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.106 | 282.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.115 | 127.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.124 | 346.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.124 | 231.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.129 | 205.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.133 | 346.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.141 | 145.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.164 | 272.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.167 | 217.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.167 | 163.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.173 | 77.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.181 | 179.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.213 | 231.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.297 | 345.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.302 | 51.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.308 | 199.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.308 | 72.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.315 | 51.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.321 | 163.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.328 | 179.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.331 | 145.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.336 | 163.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.345 | 220.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.364 | 308.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
519 | 105 | 105 | 0 | 0 | 0 |
105 | 519 | 105 | 0 | 0 | 0 |
105 | 105 | 519 | 0 | 0 | 0 |
0 | 0 | 0 | 107 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
0 | 0 | 0 | 0 | 0 | 107 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 2.1 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 2.1 | 0 | 0 | 0 |
0 | 0 | 0 | 9.3 | 0 | 0 |
0 | 0 | 0 | 0 | 9.3 | 0 |
0 | 0 | 0 | 0 | 0 | 9.3 |
Shear Modulus GV147 GPa |
Bulk Modulus KV243 GPa |
Shear Modulus GR133 GPa |
Bulk Modulus KR243 GPa |
Shear Modulus GVRH140 GPa |
Bulk Modulus KVRH243 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiO (mp-755300) | 0.0000 | 0.113 | 2 |
TcN (mp-1019319) | 0.0000 | 0.000 | 2 |
ReN (mp-1019052) | 0.0000 | 0.000 | 2 |
OsN (mp-1018849) | 0.0000 | 0.461 | 2 |
IrN (mp-1018734) | 0.0000 | 0.708 | 2 |
I (mp-601148) | 0.2509 | 0.132 | 1 |
Br (mp-1010048) | 0.3849 | 0.201 | 1 |
C (mp-1056957) | 0.6967 | 2.632 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv O |
Final Energy/Atom-9.4669 eV |
Corrected Energy-58.9085 eV
-58.9085 eV = -56.8016 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)