Final Magnetic Moment0.007 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-0.795 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. |
Density15.70 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 232.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 82.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 246.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 164.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 164.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 291.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 291.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 246.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 246.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 291.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 100.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 291.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 246.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 58.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 291.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 164.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 164.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 246.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 291.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 201.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 164.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 164.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 174.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 58.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 164.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 232.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 174.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 291.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 174.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 246.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 232.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 246.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 291.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 232.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 232.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 291.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 232.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 291.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 291.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 116.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 164.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 116.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 164.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 246.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 174.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 174.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 232.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 232.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 116.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
319 | 228 | 228 | 0 | 0 | 0 |
228 | 319 | 228 | 0 | 0 | 0 |
228 | 228 | 319 | 0 | 0 | 0 |
0 | 0 | 0 | 98 | 0 | 0 |
0 | 0 | 0 | 0 | 98 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -3.2 | -3.2 | 0 | 0 | 0 |
-3.2 | 7.8 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 10.2 | 0 | 0 |
0 | 0 | 0 | 0 | 10.2 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV77 GPa |
Bulk Modulus KV258 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR258 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH258 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
YbAl2 (mp-969) | 0.0000 | 0.000 | 2 |
Ti2Co (mp-30566) | 0.0000 | 0.741 | 2 |
YbPt2 (mp-410) | 0.0000 | 0.000 | 2 |
ScAl2 (mp-813) | 0.0000 | 0.000 | 2 |
SmMg2 (mp-529) | 0.0000 | 0.004 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ir |
Final Energy/Atom-8.6648 eV |
Corrected Energy-51.9890 eV
-51.9890 eV = -51.9890 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)