Final Magnetic Moment3.089 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.415 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. |
Density6.85 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 215.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 130.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 217.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 153.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 213.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 245.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 338.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 217.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 213.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 130.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 159.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 304.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 260.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 260.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 153.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 153.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 153.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 276.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 53.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 276.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 173.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 215.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 304.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 338.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 173.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 213.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 276.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 245.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 173.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 215.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 307.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 276.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 153.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 260.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 213.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 276.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 153.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 215.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 304.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 153.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 153.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 276.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 276.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
251 | 138 | 138 | 0 | 0 | 0 |
138 | 251 | 138 | 0 | 0 | 0 |
138 | 138 | 251 | 0 | 0 | 0 |
0 | 0 | 0 | 121 | 0 | 0 |
0 | 0 | 0 | 0 | 121 | 0 |
0 | 0 | 0 | 0 | 0 | 121 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 6.5 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.3 | 0 | 0 |
0 | 0 | 0 | 0 | 8.3 | 0 |
0 | 0 | 0 | 0 | 0 | 8.3 |
Shear Modulus GV95 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR83 GPa |
Bulk Modulus KR176 GPa |
Shear Modulus GVRH89 GPa |
Bulk Modulus KVRH176 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu2ZnCu (mp-973662) | 0.0000 | 0.000 | 3 |
LiTmAu2 (mp-861664) | 0.0000 | 0.001 | 3 |
LiTaRh2 (mp-861951) | 0.0000 | 0.000 | 3 |
PmCdRh2 (mp-862896) | 0.0000 | 0.000 | 3 |
HfZnNi2 (mp-864807) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Na3Re (mp-982595) | 0.0000 | 1.302 | 2 |
RbCa3 (mp-975390) | 0.0000 | 0.218 | 2 |
RePb3 (mp-974611) | 0.0000 | 1.027 | 2 |
Li3Tc (mp-976334) | 0.0000 | 0.614 | 2 |
Li3Ga (mp-976023) | 0.0000 | 0.010 | 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: Mn_pv Be_sv Rh_pv |
Final Energy/Atom-6.4158 eV |
Corrected Energy-25.6634 eV
-25.6634 eV = -25.6634 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)