Final Magnetic Moment0.012 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 / Atom0.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi |
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 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.001 | 152.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.002 | 135.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.003 | 204.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.003 | 214.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.003 | 152.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.004 | 262.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.006 | 87.7 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.013 | 204.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.013 | 117.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.014 | 337.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.017 | 87.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.019 | 95.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.020 | 152.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.022 | 214.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.024 | 262.7 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.026 | 152.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.028 | 320.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.028 | 303.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.029 | 152.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.031 | 214.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.034 | 87.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.035 | 135.1 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.038 | 270.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.042 | 87.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.045 | 167.1 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.046 | 87.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.049 | 152.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.053 | 303.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.054 | 310.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.054 | 71.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.055 | 167.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.055 | 87.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.057 | 152.0 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 0.061 | 262.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.063 | 214.9 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.069 | 167.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.069 | 238.8 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.069 | 214.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.070 | 95.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.070 | 152.0 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.073 | 167.1 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.079 | 234.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.080 | 67.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.080 | 303.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.087 | 95.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.090 | 117.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.093 | 204.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.093 | 16.9 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.093 | 238.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.095 | 135.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 99 | 99 | 0 | 0 | 0 |
99 | 123 | 99 | 0 | 0 | 0 |
99 | 99 | 123 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
28.2 | -12.5 | -12.5 | 0 | 0 | 0 |
-12.5 | 28.2 | -12.5 | 0 | 0 | 0 |
-12.5 | -12.5 | 28.2 | 0 | 0 | 0 |
0 | 0 | 0 | 18.2 | 0 | 0 |
0 | 0 | 0 | 0 | 18.2 | 0 |
0 | 0 | 0 | 0 | 0 | 18.2 |
Shear Modulus GV38 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR107 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy3.25 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.019 | 2 |
Tm3P (mp-971958) | 0.0000 | 0.488 | 2 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.220 | 2 |
W (mp-8641) | 0.0000 | 0.471 | 1 |
Pd (mp-2) | 0.0000 | 0.000 | 1 |
Fe (mp-150) | 0.0000 | 0.154 | 1 |
Co (mp-102) | 0.0000 | 0.016 | 1 |
Tm (mp-10660) | 0.0000 | 0.031 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv |
Final Energy/Atom-7.8335 eV |
Corrected Energy-7.8335 eV
-7.8335 eV = -7.8335 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)