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-0.681 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. |
Density5.44 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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 175.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 248.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 155.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 217.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 155.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 351.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 341.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 53.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 279.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 155.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 175.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 248.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 155.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 131.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 279.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 31.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 43.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 217.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 307.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 215.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 62.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 93.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 175.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 248.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 307.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 186.5 |
C (mp-48) | <1 1 0> | <1 1 0> | 131.8 |
C (mp-48) | <1 1 1> | <1 1 0> | 307.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 155.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 219.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 217.5 |
Al (mp-134) | <1 0 0> | <1 1 1> | 161.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 248.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 175.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 93.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 131.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 215.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 175.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 215.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 310.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 155.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 279.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 215.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 155.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 91 | 91 | 0 | 0 | 0 |
91 | 96 | 91 | 0 | 0 | 0 |
91 | 91 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
134.9 | -65.7 | -65.7 | 0 | 0 | 0 |
-65.7 | 134.9 | -65.7 | 0 | 0 | 0 |
-65.7 | -65.7 | 134.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy35.94 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoErAg2 (mp-972945) | 0.0000 | 0.009 | 3 |
Ac2NiGe (mp-983587) | 0.0000 | 0.000 | 3 |
YErIn2 (mp-979424) | 0.0000 | 0.000 | 3 |
Tm2CdHg (mp-979258) | 0.0000 | 0.011 | 3 |
TbTlAg2 (mp-978907) | 0.0000 | 0.019 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.236 | 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 | 0.226 | 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 |
Rb3Y (mp-974732) | 0.0000 | 0.632 | 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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La H |
Final Energy/Atom-4.3445 eV |
Corrected Energy-17.3781 eV
-17.3781 eV = -17.3781 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)