Final Magnetic Moment5.085 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 / Atom0.715 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.715 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + Cr |
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 MauguinPm3m [221] |
Hall-P 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] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 229.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 264.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 264.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 191.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 216.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 198.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 270.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 267.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 198.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 305.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 198.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 305.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 229.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 198.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 344.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 264.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 191.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 344.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 162.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 198.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 216.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 305.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 267.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 191.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 191.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 162.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 305.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 38.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 54.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 108.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 191.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 191.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 270.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 324.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 267.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 344.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 305.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 267.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 191.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 191.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 198.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 38.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
NdY3 (mp-974865) | 0.0000 | 0.020 | 2 |
AcEr3 (mp-985300) | 0.0000 | 0.076 | 2 |
Li3Mg (mp-976254) | 0.0000 | 0.004 | 2 |
Ni3Hg (mp-973884) | 0.0000 | 0.221 | 2 |
Pm3Tl (mp-867199) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Rh (mp-74) | 0.0000 | 0.000 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Mg (mp-1056702) | 0.0000 | 0.000 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Cr_pv |
Final Energy/Atom-2.4334 eV |
Corrected Energy-9.7336 eV
-9.7336 eV = -9.7336 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)