Final Magnetic Moment0.118 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-0.441 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density7.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2TlC + Ti |
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*
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.002 | 231.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.002 | 163.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.003 | 94.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.003 | 272.3 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.003 | 31.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.003 | 25.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.003 | 18.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.004 | 282.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.005 | 72.6 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.007 | 125.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.007 | 102.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.007 | 72.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.008 | 282.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.012 | 94.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.035 | 282.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.035 | 154.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.039 | 231.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.040 | 205.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.042 | 145.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.045 | 51.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.047 | 36.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.047 | 145.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.063 | 163.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.067 | 127.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.067 | 125.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.068 | 125.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.070 | 282.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.073 | 163.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 0.084 | 345.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.090 | 345.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.098 | 231.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.101 | 205.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.105 | 145.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.106 | 217.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.115 | 179.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.124 | 163.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.124 | 272.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.136 | 77.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.161 | 231.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.181 | 344.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.196 | 51.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.198 | 72.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.199 | 179.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.199 | 145.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.217 | 199.7 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.234 | 163.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.238 | 51.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.244 | 163.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.264 | 220.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.266 | 308.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
281 | 78 | 78 | 0 | 0 | 0 |
78 | 281 | 78 | 0 | 0 | 0 |
78 | 78 | 281 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -0.9 | -0.9 | 0 | 0 | 0 |
-0.9 | 4 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.9 | 0 | 0 |
0 | 0 | 0 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0 | 0 | 13.9 |
Shear Modulus GV84 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR146 GPa |
Shear Modulus GVRH83 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3GeC (mp-20180) | 0.0000 | 0.062 | 3 |
DyBRh3 (mp-3183) | 0.0000 | 0.000 | 3 |
TmBPd3 (mp-10134) | 0.0000 | 0.111 | 3 |
Sc3SnB (mp-10139) | 0.0000 | 0.008 | 3 |
GdBPd3 (mp-20967) | 0.0000 | 0.109 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.747 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.082 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.749 | 4 |
Ca3Sb2 (mp-1013546) | 0.0000 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.409 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.512 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.247 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Tl_d C |
Final Energy/Atom-7.4958 eV |
Corrected Energy-37.4788 eV
Uncorrected energy = -37.4788 eV
Corrected energy = -37.4788 eV
|
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)