Final Magnetic Moment0.670 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-2.492 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.329 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. |
Density5.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaSbO4 + MgCr2O4 + La3SbO7 + MgO + La3Sb5O12 |
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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 155.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 155.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 53.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 139.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 313.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 53.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 180.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 86.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 53.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 135.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.4 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 313.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 173.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 45.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 54.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 62.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 69.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 130.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 45.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 130.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 249.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 45.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 270.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 186.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 173.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 249.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 280.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 155.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 315.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 304.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 213.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 124.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 130.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 45.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 217.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 187.9 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 180.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 273.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 217.2 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 249.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 213.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 264.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 209.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.4 |
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 |
---|---|---|---|
CaWO3 (mvc-3996) | 0.2528 | 0.123 | 3 |
CaSbO3 (mvc-3834) | 0.2550 | 0.119 | 3 |
CaMoO3 (mp-607467) | 0.2514 | 0.038 | 3 |
CaMoO3 (mp-19012) | 0.2512 | 0.000 | 3 |
CaMoO3 (mvc-16572) | 0.2539 | 0.134 | 3 |
PrMgCr2O6 (mvc-9385) | 0.1888 | 0.299 | 4 |
PrMg(MoO3)2 (mvc-9392) | 0.1611 | 0.098 | 4 |
PrMg(WO3)2 (mvc-9654) | 0.1903 | 0.245 | 4 |
HoMgCr2O6 (mvc-10197) | 0.1991 | 0.098 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.2026 | 0.000 | 4 |
Pb3O4 (mp-636813) | 0.6622 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7121 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.6671 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6379 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6413 | 0.009 | 2 |
LaMgFeMoO6 (mvc-9019) | 0.1330 | 0.285 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.1315 | 0.290 | 5 |
LaMgCrWO6 (mvc-9857) | 0.1429 | 0.527 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.1383 | 0.087 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.1027 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: La Mg_pv Cr_pv Sb O |
Final Energy/Atom-6.8694 eV |
Corrected Energy-149.6303 eV
Uncorrected energy = -137.3883 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -149.6303 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)