Final Magnetic Moment3.082 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-0.674 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density8.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeRh + Ce |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 126.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 165.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 247.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 221.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 110.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 276.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 221.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 221.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 221.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 252.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 158.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 158.5 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 167.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 276.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 55.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 276.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 221.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 276.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 123.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 247.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 331.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 252.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 221.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 276.4 |
Si (mp-149) | <1 1 0> | <1 0 1> | 126.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 221.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 221.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 276.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 165.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 276.4 |
C (mp-48) | <0 0 1> | <1 0 1> | 126.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 252.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 331.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 221.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 331.7 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 247.8 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 247.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 226.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 331.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 55.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 276.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 221.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 276.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 247.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 221.2 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 252.2 |
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 |
---|---|---|---|
U2Nb3Ge4 (mp-21813) | 0.5128 | 0.000 | 3 |
Pr2Sc3Si4 (mp-568831) | 0.4675 | 0.000 | 3 |
Hf4NbGe4 (mp-571038) | 0.4975 | 0.021 | 3 |
Ce2Sc3Si4 (mp-505512) | 0.4081 | 0.000 | 3 |
Hf3(NbGe2)2 (mp-21659) | 0.5039 | 0.047 | 3 |
Ce5Ir4 (mp-680536) | 0.1765 | 0.000 | 2 |
Pu5Ir4 (mp-21674) | 0.3617 | 0.763 | 2 |
Y5Pt4 (mp-12175) | 0.3413 | 0.005 | 2 |
Tb5Ge4 (mp-1673) | 0.4622 | 0.000 | 2 |
Yb5Ge4 (mp-21300) | 0.4609 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Rh_pv |
Final Energy/Atom-7.2314 eV |
Corrected Energy-260.3292 eV
Uncorrected energy = -260.3292 eV
Corrected energy = -260.3292 eV
|
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)