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-1.490 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. |
Density3.36 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 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.001 | 342.8 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.007 | 342.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.007 | 342.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.013 | 141.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.014 | 195.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.015 | 49.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.020 | 195.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.021 | 159.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.022 | 254.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.022 | 226.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.022 | 195.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.022 | 113.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.052 | 254.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.059 | 279.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.064 | 195.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.065 | 195.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.067 | 254.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.079 | 197.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.097 | 56.5 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.104 | 119.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.125 | 319.8 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.126 | 195.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.130 | 159.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.139 | 113.1 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.145 | 311.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.147 | 195.9 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.147 | 146.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.151 | 159.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.155 | 226.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.166 | 146.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.168 | 195.9 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.170 | 311.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.173 | 159.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.173 | 141.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.193 | 195.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.193 | 119.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.194 | 311.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.196 | 279.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.196 | 195.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.198 | 159.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.215 | 113.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.216 | 80.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.218 | 84.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.219 | 254.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.220 | 80.0 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.225 | 159.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.234 | 367.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.252 | 40.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.258 | 254.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.272 | 254.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
217 | 38 | 38 | 0 | 0 | 0 |
38 | 217 | 38 | 0 | 0 | 0 |
38 | 38 | 217 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 4.9 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 20.3 | 0 | 0 |
0 | 0 | 0 | 0 | 20.3 | 0 |
0 | 0 | 0 | 0 | 0 | 20.3 |
Shear Modulus GV65 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.24 |
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 |
NaI (mp-23268) | 0.0000 | 0.000 | 2 |
KH (mp-24084) | 0.0000 | 0.000 | 2 |
CeBi (mp-23285) | 0.0000 | 0.000 | 2 |
Sb3Au (mp-29665) | 0.0000 | 0.099 | 2 |
InAs (mp-21391) | 0.0000 | 0.188 | 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 P |
Final Energy/Atom-7.3626 eV |
Corrected Energy-14.7251 eV
-14.7251 eV = -14.7251 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)