Final Magnetic Moment1.223 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.363 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. |
Density6.98 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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 40.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 69.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 341.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 170.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 69.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 80.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 201.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 201.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 201.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 322.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 278.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 278.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 161.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 227.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 209.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 281.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 69.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 281.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 161.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 241.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 281.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 201.3 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 284.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 170.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 201.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 341.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 281.8 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 209.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 170.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 322.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 40.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 56.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 322.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 201.3 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 227.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 281.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 170.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 161.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 56.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 241.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 161.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 322.1 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 281.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 25 | 25 | 0 | 0 | 0 |
25 | 109 | 25 | 0 | 0 | 0 |
25 | 25 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 10 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 979.1 | 0 | 0 |
0 | 0 | 0 | 0 | 979.1 | 0 |
0 | 0 | 0 | 0 | 0 | 979.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy47.10 |
Poisson's Ratio0.41 |
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 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
BaTe (mp-1000) | 0.0000 | 0.000 | 2 |
LaAs (mp-708) | 0.0000 | 0.000 | 2 |
SmAs (mp-1738) | 0.0000 | 0.000 | 2 |
DySb (mp-1007) | 0.0000 | 0.000 | 2 |
YbSb (mp-1916) | 0.0000 | 0.261 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.076 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Te |
Final Energy/Atom-5.9010 eV |
Corrected Energy-11.8020 eV
-11.8020 eV = -11.8020 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)