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-0.411 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. |
Density15.75 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 216.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 162.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 354.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 187.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 354.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 54.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 54.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 177.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 216.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 219.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 344.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 309.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 250.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 156.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 216.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 219.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 156.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 54.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 31.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 44.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 219.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 309.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 309.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 250.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 156.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 265.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 250.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 177.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 216.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 250.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 281.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
605 | 174 | 174 | 0 | 0 | 0 |
174 | 605 | 174 | 0 | 0 | 0 |
174 | 174 | 605 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.9 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 1.9 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 36.4 | 0 | 0 |
0 | 0 | 0 | 0 | 36.4 | 0 |
0 | 0 | 0 | 0 | 0 | 36.4 |
Shear Modulus GV103 GPa |
Bulk Modulus KV318 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR318 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH318 GPa |
Elastic Anisotropy7.17 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiFeSn (mp-22589) | 0.0000 | 0.794 | 3 |
MnCoSb (mp-5318) | 0.0000 | 0.002 | 3 |
ScSnAu (mp-2894) | 0.0000 | 0.000 | 3 |
LiZnP (mp-10182) | 0.0000 | 0.000 | 3 |
CdCuSb (mp-10685) | 0.0000 | 0.317 | 3 |
HoH2 (mp-24152) | 0.0000 | 0.000 | 2 |
Mg2Pb (mp-20724) | 0.0000 | 0.000 | 2 |
Rb2Te (mp-441) | 0.0000 | 0.000 | 2 |
CdF2 (mp-241) | 0.0000 | 0.000 | 2 |
CrH2 (mp-24208) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Ir |
Final Energy/Atom-8.1080 eV |
Corrected Energy-24.3239 eV
-24.3239 eV = -24.3239 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)