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-0.659 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. |
Density7.67 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.000 | 291.6 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.001 | 103.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.001 | 72.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.002 | 252.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.003 | 63.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.004 | 328.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.005 | 252.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.005 | 206.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.006 | 145.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.008 | 218.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.019 | 51.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.021 | 36.4 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.023 | 257.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.024 | 63.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.025 | 309.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.025 | 72.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.028 | 252.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.029 | 206.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.033 | 145.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.040 | 291.6 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.043 | 291.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.051 | 154.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.056 | 291.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.059 | 154.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.069 | 63.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.071 | 51.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.075 | 309.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.080 | 36.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.081 | 145.8 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.093 | 63.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.097 | 51.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.099 | 206.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.106 | 315.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.136 | 291.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.139 | 218.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.140 | 291.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.174 | 315.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.193 | 154.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.202 | 189.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.206 | 291.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.210 | 255.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.217 | 328.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.230 | 291.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.238 | 255.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.252 | 109.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.252 | 109.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.257 | 182.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.275 | 291.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.281 | 315.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.287 | 315.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 23 | 23 | 0 | 0 | 0 |
23 | 128 | 23 | 0 | 0 | 0 |
23 | 23 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -1.2 | -1.2 | 0 | 0 | 0 |
-1.2 | 8.2 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 50.5 | 0 | 0 |
0 | 0 | 0 | 0 | 50.5 | 0 |
0 | 0 | 0 | 0 | 0 | 50.5 |
Shear Modulus GV33 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH58 GPa |
Elastic Anisotropy1.25 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TlC (mp-567465) | 0.0000 | 2.107 | 2 |
GdP (mp-510401) | 0.0000 | 0.000 | 2 |
CuS (mp-1023128) | 0.0000 | 0.125 | 2 |
DyTe (mp-2159) | 0.0000 | 0.000 | 2 |
PbSe (mp-2201) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Bi |
Final Energy/Atom-5.7687 eV |
Corrected Energy-11.5373 eV
Uncorrected energy = -11.5373 eV
Corrected energy = -11.5373 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)