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-2.062 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.291 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 224.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 198.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 206.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 168.6 |
Si (mp-149) | <1 1 1> | <1 1 1> | 206.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 168.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 68.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 68.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 317.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 317.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 357.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 317.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 357.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 275.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 159.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 275.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 275.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 159.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 275.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 275.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 198.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 317.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 206.5 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 68.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 56.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 337.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 357.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 278.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 168.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 275.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 224.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 281.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 159.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 337.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 206.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 275.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 357.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 275.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 206.5 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 168.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 168.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 357.6 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 224.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 337.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 15 | 15 | 0 | 0 | 0 |
15 | 92 | 15 | 0 | 0 | 0 |
15 | 15 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.4 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 11.4 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 11.4 | 0 | 0 | 0 |
0 | 0 | 0 | 46.5 | 0 | 0 |
0 | 0 | 0 | 0 | 46.5 | 0 |
0 | 0 | 0 | 0 | 0 | 46.5 |
Shear Modulus GV28 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.18 | 0.00 | 0.00 |
0.00 | 5.18 | -0.00 |
0.00 | -0.00 | 5.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.89 | 0.00 | 0.00 |
0.00 | 11.89 | -0.00 |
0.00 | -0.00 | 11.89 |
Polycrystalline dielectric constant
εpoly∞
5.18
|
Polycrystalline dielectric constant
εpoly
11.89
|
Refractive Index n2.28 |
Potentially ferroelectric?Unknown |
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 |
ZrO (mp-10197) | 0.0000 | 0.346 | 2 |
CrC (mp-579) | 0.0000 | 0.254 | 2 |
ZrC (mp-2795) | 0.0000 | 0.000 | 2 |
SrTe (mp-1958) | 0.0000 | 0.000 | 2 |
LaN (mp-256) | 0.0000 | 0.013 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Se |
Final Energy/Atom-4.6550 eV |
Corrected Energy-9.3100 eV
-9.3100 eV = -9.3100 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)