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-0.926 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. |
Density7.91 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 255.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 306.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 204.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 288.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 324.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 216.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 153.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 312.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 252.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 324.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 62.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 288.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 62.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 204.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 36.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 180.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 255.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 255.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 62.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 306.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 108.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 250.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 250.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 306.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 216.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 180.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 324.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 51.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 204.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 250.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 288.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 250.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 204.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 312.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 180.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 180.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 180.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
333 | 103 | 103 | 0 | 0 | 0 |
103 | 333 | 103 | 0 | 0 | 0 |
103 | 103 | 333 | 0 | 0 | 0 |
0 | 0 | 0 | 115 | 0 | 0 |
0 | 0 | 0 | 0 | 115 | 0 |
0 | 0 | 0 | 0 | 0 | 115 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.5 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.7 | 0 | 0 |
0 | 0 | 0 | 0 | 8.7 | 0 |
0 | 0 | 0 | 0 | 0 | 8.7 |
Shear Modulus GV115 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR115 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH115 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
IrOs2Br (mp-631480) | 0.0000 | 1.459 | 3 |
Pr2ZnIr (mp-861508) | 0.0000 | 0.060 | 3 |
LiPmHg2 (mp-862927) | 0.0000 | 0.000 | 3 |
Ca2CdPb (mp-865167) | 0.0000 | 0.000 | 3 |
LiSmTl2 (mp-865116) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
GeBi3 (mp-973623) | 0.0000 | 0.230 | 2 |
Yb3Mg (mp-980034) | 0.0000 | 0.063 | 2 |
Yb3Zr (mp-979940) | 0.0000 | 0.367 | 2 |
Mn3Ge (mp-1066718) | 0.0000 | 0.000 | 2 |
Mg3Ti (mp-1094358) | 0.0000 | 0.226 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Ru_pv Rh_pv |
Final Energy/Atom-6.9586 eV |
Corrected Energy-27.8344 eV
-27.8344 eV = -27.8344 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)