Final Magnetic Moment0.001 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-0.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3Sb |
Band Gap0.677 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 220.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 103.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 220.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 293.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 220.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 220.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 293.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 207.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 207.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.7 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 127.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 103.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 127.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 220.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 73.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 103.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 146.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 73.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 220.0 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 146.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 73.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 293.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 293.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 293.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 293.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 103.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 103.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 146.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 254.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 207.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 293.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 146.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 293.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 293.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 293.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 127.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
16 | 13 | 13 | 0 | 0 | 0 |
13 | 16 | 13 | 0 | 0 | 0 |
13 | 13 | 16 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
175.3 | -75.6 | -75.6 | 0 | 0 | 0 |
-75.6 | 175.3 | -75.6 | 0 | 0 | 0 |
-75.6 | -75.6 | 175.3 | 0 | 0 | 0 |
0 | 0 | 0 | 70.5 | 0 | 0 |
0 | 0 | 0 | 0 | 70.5 | 0 |
0 | 0 | 0 | 0 | 0 | 70.5 |
Shear Modulus GV9 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy6.30 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCd2Ag (mp-31173) | 0.0000 | 0.042 | 3 |
ScCo2Sn (mp-3791) | 0.0000 | 0.000 | 3 |
AlVCo2 (mp-4955) | 0.0000 | 0.000 | 3 |
MnAlPd2 (mp-10891) | 0.0000 | 0.030 | 3 |
ScInNi2 (mp-21301) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Li3Tl (mp-7396) | 0.0000 | 0.000 | 2 |
Ca3Tl (mp-30482) | 0.0000 | 0.046 | 2 |
PrMg3 (mp-428) | 0.0000 | 0.023 | 2 |
LiCd (mp-1437) | 0.0000 | 0.000 | 2 |
DyMg3 (mp-1546) | 0.0000 | 0.000 | 2 |
Sr (mp-95) | 0.0000 | 0.013 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Dy (mp-10751) | 0.0000 | 0.147 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
La (mp-10023) | 0.0000 | 0.134 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb |
Final Energy/Atom-2.2406 eV |
Corrected Energy-9.1546 eV
Uncorrected energy = -8.9626 eV
Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV
Corrected energy = -9.1546 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)