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 OrderingNM |
Formation Energy / Atom-0.421 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. |
Density6.64 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 ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|---|
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.000 | 37.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.005 | 196.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.006 | 226.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.006 | 113.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.007 | 196.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.007 | 24.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.008 | 17.4 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.009 | 45.3 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.012 | 226.7 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.020 | 157.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.024 | 270.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.027 | 111.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.030 | 78.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.030 | 253.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.034 | 234.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.039 | 111.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.040 | 15.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.041 | 196.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.045 | 253.0 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.050 | 98.7 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 0.050 | 226.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.051 | 60.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.053 | 43.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.055 | 111.0 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.056 | 135.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.057 | 24.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.059 | 271.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.061 | 43.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.061 | 218.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.062 | 17.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.065 | 183.2 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.069 | 197.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.073 | 43.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.075 | 160.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.076 | 74.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.085 | 209.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.098 | 113.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.101 | 43.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.102 | 86.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.106 | 105.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.106 | 305.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.108 | 305.4 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.114 | 105.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.115 | 271.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.117 | 226.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.132 | 43.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.139 | 111.0 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.144 | 105.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.145 | 135.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.146 | 218.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
386 | 98 | 98 | 0 | 0 | 0 |
98 | 386 | 98 | 0 | 0 | 0 |
98 | 98 | 386 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 2.9 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 13.5 |
Shear Modulus GV102 GPa |
Bulk Modulus KV194 GPa |
Shear Modulus GR92 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy0.55 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Fe_pv |
Final Energy/Atom-8.6033 eV |
Corrected Energy-17.2066 eV
-17.2066 eV = -17.2066 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)