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-0.603 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. |
Density12.77 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 159.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 276.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 226.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 266.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 266.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 226.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 276.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 276.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 266.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 226.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 266.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 226.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 150.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 213.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 226.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 276.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 266.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 266.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 226.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 276.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 266.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 213.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 150.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 213.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 226.1 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 226.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 226.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 213.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 319.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 266.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 226.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 226.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 75.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 92.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 276.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 266.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 159.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 276.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 213.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 226.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 266.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 266.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 266.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 213.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 92.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 75.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 92.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 106.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 78 | 78 | 0 | 0 | 0 |
78 | 69 | 78 | 0 | 0 | 0 |
78 | 78 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-71.5 | 38 | 38 | 0 | 0 | 0 |
38 | -71.5 | 38 | 0 | 0 | 0 |
38 | 38 | -71.5 | 0 | 0 | 0 |
0 | 0 | 0 | 33.9 | 0 | 0 |
0 | 0 | 0 | 0 | 33.9 | 0 |
0 | 0 | 0 | 0 | 0 | 33.9 |
Shear Modulus GV16 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR-15 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy-10.33 |
Poisson's Ratio0.50 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrDyZn2 (mp-976143) | 0.0000 | 0.008 | 3 |
Pr2MgTl (mp-861505) | 0.0000 | 0.008 | 3 |
YSbPd2 (mp-865513) | 0.0000 | 0.028 | 3 |
Li2AcPb (mp-865915) | 0.0000 | 0.000 | 3 |
ScTaRu2 (mp-867897) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
K3Zr (mp-973265) | 0.0000 | 0.978 | 2 |
Yb3V (mp-979942) | 0.0000 | 0.458 | 2 |
SiBi3 (mp-972837) | 0.0000 | 0.434 | 2 |
Tc3H (mp-972237) | 0.0000 | 0.676 | 2 |
PrW3 (mp-975787) | 0.0000 | 0.765 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
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 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pm_3 Bi Au |
Final Energy/Atom-4.4003 eV |
Corrected Energy-17.6013 eV
-17.6013 eV = -17.6013 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)