Final Magnetic Moment4.000 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-2.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density5.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe4S3O4 + Cr3S4 + 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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> | 212.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 151.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 242.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 242.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 85.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 121.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 128.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 90.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 213.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 298.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 333.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 213.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 272.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 242.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 242.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 298.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 181.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 128.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 303.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 90.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 341.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 90.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 333.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 333.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 128.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 213.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 91.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 128.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 90.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 272.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 262.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 272.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 242.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 262.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 213.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 272.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 85.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 272.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 128.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 200.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 242.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 60.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 170.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 170.8 |
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 |
---|---|---|---|
Sr2CaI6 (mp-771643) | 0.6557 | 0.094 | 3 |
La2RuO5 (mp-554065) | 0.6628 | 0.039 | 3 |
Ag2TeO4 (mp-558768) | 0.5952 | 0.000 | 3 |
La2RuO5 (mp-5299) | 0.5848 | 0.039 | 3 |
Ba2SrI6 (mp-768735) | 0.6698 | 0.039 | 3 |
LaCrS2O (mp-18885) | 0.5876 | 0.014 | 4 |
NdCrS2O (mp-558494) | 0.1964 | 0.028 | 4 |
Ca2Ta2NiO8 (mvc-2726) | 0.6938 | 0.269 | 4 |
Ca2Nb2NiO8 (mvc-530) | 0.6512 | 0.268 | 4 |
CeCrSe2O (mp-19375) | 0.2328 | 0.010 | 4 |
Pb2O3 (mp-20078) | 0.7462 | 0.009 | 2 |
Bi2O5 (mvc-8880) | 0.7003 | 0.202 | 2 |
LiLa3Ti3CrO12 (mp-778653) | 0.7203 | 0.103 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.7474 | 0.038 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.7425 | 0.092 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.7042 | 0.292 | 5 |
LaVZnCrO6 (mvc-9860) | 0.7408 | 0.247 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ce Cr_pv S O |
Final Energy/Atom-7.2199 eV |
Corrected Energy-79.5834 eV
Uncorrected energy = -72.1994 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -79.5834 eV
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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)