Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.906 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiN |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.000 | 94.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.002 | 72.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.003 | 281.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.003 | 31.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.003 | 25.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.003 | 18.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.008 | 281.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.009 | 153.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.012 | 271.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.014 | 51.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.014 | 36.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.015 | 144.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.025 | 162.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.026 | 230.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.027 | 162.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.030 | 125.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.030 | 125.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.031 | 94.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.031 | 281.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.043 | 125.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.043 | 102.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.045 | 72.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.046 | 281.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.061 | 217.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.066 | 126.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.074 | 179.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.079 | 344.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.084 | 230.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.090 | 344.6 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.095 | 219.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.111 | 289.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.115 | 204.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.119 | 144.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.146 | 51.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.147 | 72.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.164 | 343.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.172 | 307.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.174 | 162.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.195 | 144.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.214 | 230.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.219 | 204.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.227 | 144.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.241 | 271.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.242 | 179.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.257 | 162.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.269 | 281.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.271 | 76.7 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.275 | 156.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.278 | 204.6 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 0.282 | 162.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
554 | 144 | 144 | 0 | 0 | 0 |
144 | 554 | 144 | 0 | 0 | 0 |
144 | 144 | 554 | 0 | 0 | 0 |
0 | 0 | 0 | 159 | 0 | 0 |
0 | 0 | 0 | 0 | 159 | 0 |
0 | 0 | 0 | 0 | 0 | 159 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 2 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 6.3 | 0 | 0 |
0 | 0 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | 0 | 0 | 6.3 |
Shear Modulus GV177 GPa |
Bulk Modulus KV281 GPa |
Shear Modulus GR174 GPa |
Bulk Modulus KR281 GPa |
Shear Modulus GVRH176 GPa |
Bulk Modulus KVRH281 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiNi6O6F (mp-765554) | 0.2658 | 0.060 | 4 |
Li2TiCrO4 (mp-773295) | 0.2736 | 0.085 | 4 |
LiNiOF (mp-765787) | 0.2509 | 0.041 | 4 |
LiNi4O4F (mp-765814) | 0.2638 | 0.066 | 4 |
Li2FeCuO4 (mp-773460) | 0.2552 | 0.045 | 4 |
NdTe (mp-570) | 0.0000 | 0.000 | 2 |
NaBr (mp-22916) | 0.0000 | 0.000 | 2 |
CdO (mp-1132) | 0.0000 | 0.000 | 2 |
PrS (mp-2495) | 0.0000 | 0.000 | 2 |
BaSe (mp-1253) | 0.0000 | 0.000 | 2 |
KNaH2 (mp-1007637) | 0.0000 | 0.055 | 3 |
MnCdO2 (mp-763469) | 0.0000 | 0.053 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.035 | 3 |
CaCdO2 (mp-753287) | 0.0000 | 0.000 | 3 |
RbNaH2 (mp-999274) | 0.0000 | 0.105 | 3 |
As (mp-10) | 0.0000 | 0.107 | 1 |
Sc (mp-1008681) | 0.0000 | 0.716 | 1 |
C (mp-998866) | 0.0000 | 2.757 | 1 |
Ca (mp-10683) | 0.0000 | 0.396 | 1 |
Se (mp-7755) | 0.0000 | 0.181 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: N Ti_pv |
Final Energy/Atom-9.8315 eV |
Corrected Energy-19.6630 eV
-19.6630 eV = -19.6630 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)