Final Magnetic Moment1.000 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-3.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density7.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe5O9 + Ga2O3 + Ga |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 183.4 |
C (mp-48) | <1 0 0> | <1 1 1> | 137.7 |
C (mp-48) | <1 0 1> | <0 1 1> | 158.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 132.1 |
C (mp-48) | <1 1 1> | <0 1 0> | 302.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 352.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 213.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 137.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 275.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 173.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 336.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 213.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 129.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 137.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 336.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 61.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 211.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 129.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 44.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 216.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 129.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 44.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 213.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 275.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 336.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 275.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 275.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 244.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 122.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 216.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 1> | 317.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 122.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 264.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 173.0 |
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 |
---|---|---|---|
CaTiO3 (mp-4019) | 0.1133 | 0.000 | 3 |
Ba3GeO (mp-17833) | 0.0827 | 0.000 | 3 |
LaFeO3 (mp-542920) | 0.1090 | 0.028 | 3 |
LaCrO3 (mp-19281) | 0.0859 | 0.000 | 3 |
SrZrO3 (mp-4387) | 0.1132 | 0.000 | 3 |
La2MgTiO6 (mp-6457) | 0.1426 | 0.008 | 4 |
Sr2UZnO6 (mp-554059) | 0.1452 | 0.054 | 4 |
Sr2UMnO6 (mp-566908) | 0.1514 | 0.179 | 4 |
CaPrCr2O6 (mvc-9616) | 0.1551 | 0.042 | 4 |
Sr2LuBiO6 (mp-23100) | 0.1311 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7010 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6671 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7429 | 0.173 | 2 |
CoSb3 (mp-1317) | 0.7198 | 0.000 | 2 |
CaLaTiCrO6 (mvc-16468) | 0.1794 | 0.000 | 5 |
CaLaVCrO6 (mvc-9975) | 0.1897 | 0.009 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.1892 | 0.036 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1811 | 0.119 | 5 |
CaLaTiCrO6 (mp-39159) | 0.1925 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ga_d O |
Final Energy/Atom-7.3457 eV |
Corrected Energy-155.3424 eV
-155.3424 eV = -146.9149 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)