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 OrderingUnknown |
Formation Energy / Atom-1.020 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2N + Ti2AlN + Ti3Al |
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 |
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 153.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 217.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.001 | 72.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.001 | 88.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.001 | 217.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.002 | 206.8 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.003 | 206.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.004 | 88.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.004 | 136.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.008 | 88.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.008 | 272.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.008 | 153.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.008 | 217.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.011 | 153.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.014 | 153.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.015 | 217.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.021 | 265.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.022 | 72.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.026 | 153.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.027 | 206.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.027 | 307.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.027 | 217.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.028 | 290.0 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.045 | 168.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.047 | 153.5 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.049 | 217.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.052 | 206.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.061 | 153.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.062 | 217.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.066 | 168.8 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.067 | 153.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.068 | 96.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.068 | 289.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.072 | 153.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.073 | 272.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.073 | 325.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.077 | 221.7 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.082 | 153.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.082 | 204.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.085 | 217.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.088 | 217.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.088 | 168.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.090 | 136.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.093 | 324.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.095 | 85.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.099 | 217.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.102 | 136.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.105 | 217.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.110 | 168.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.117 | 153.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
202 | 144 | 144 | 0 | 0 | 0 |
144 | 202 | 144 | 0 | 0 | 0 |
144 | 144 | 202 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.2 | -5.1 | -5.1 | 0 | 0 | 0 |
-5.1 | 12.2 | -5.1 | 0 | 0 | 0 |
-5.1 | -5.1 | 12.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.6 | 0 |
0 | 0 | 0 | 0 | 0 | 16.6 |
Shear Modulus GV48 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH45 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Sr2GaSbO6 (mp-6065) | 0.0003 | 0.039 | 4 |
YbBa2SbO6 (mp-14223) | 0.0000 | 1.748 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.084 | 4 |
Cs2LiYCl6 (mp-567652) | 0.0001 | 0.000 | 4 |
Mn4N (mp-505622) | 0.0000 | 0.000 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.404 | 2 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.379 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.379 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.372 | 2 |
Pr3InO (mp-21135) | 0.0000 | 0.000 | 3 |
HgGeO3 (mp-1017447) | 0.0000 | 0.340 | 3 |
MgNiH3 (mp-1017629) | 0.0000 | 0.006 | 3 |
LaBPt3 (mp-1018633) | 0.0000 | 0.120 | 3 |
EuSbO3 (mp-976284) | 0.0000 | 0.194 | 3 |
SrLaNbZnO6 (mp-41918) | 0.0385 | 0.126 | 5 |
BaLaMgBiO6 (mp-41414) | 0.0288 | 0.069 | 5 |
BaCaLaBiO6 (mp-39886) | 0.0711 | 0.125 | 5 |
BaLaTaZnO6 (mp-42054) | 0.0630 | 0.112 | 5 |
BaLaMgTaO6 (mp-40251) | 0.0443 | 0.079 | 5 |
Ba3LaZnReWO12 (mp-705508) | 0.6831 | 0.059 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: N Al Ti_pv |
Final Energy/Atom-8.0987 eV |
Corrected Energy-40.4937 eV
-40.4937 eV = -40.4937 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)