Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.463 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.218 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. |
Density5.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(FeO2)2 + LaSbO4 + La3SbO7 + La3Sb5O12 + MgO |
Band Gap1.906 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> | 153.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 214.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 109.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 264.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 53.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 140.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 87.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 122.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 316.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 131.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 45.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 227.8 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 53.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 136.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 53.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 219.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 131.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 45.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 227.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 45.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 229.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 245.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 131.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 45.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 227.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 321.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 214.1 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 182.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 184.2 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 264.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 267.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 160.5 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 316.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 306.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 122.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 131.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 45.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 337.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 329.6 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 182.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 164.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 76.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 136.7 |
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 |
---|---|---|---|
TlCoO3 (mp-770614) | 0.3173 | 0.110 | 3 |
CaMoO3 (mvc-16572) | 0.3144 | 0.134 | 3 |
NiBiO3 (mp-25096) | 0.3512 | 0.032 | 3 |
Sr5(BiO4)3 (mp-33444) | 0.2949 | 0.000 | 3 |
VCdO3 (mp-25131) | 0.3569 | 0.074 | 3 |
LaMg(FeO3)2 (mvc-8912) | 0.2998 | 0.093 | 4 |
PrMgCr2O6 (mvc-9385) | 0.2732 | 0.299 | 4 |
PrMg(FeO3)2 (mvc-9383) | 0.2810 | 0.082 | 4 |
PrMgMn2O6 (mvc-9378) | 0.2984 | 0.104 | 4 |
LaMgCr2O6 (mvc-9858) | 0.2610 | 0.143 | 4 |
Pb3O4 (mp-636813) | 0.6394 | 0.038 | 2 |
Fe2O3 (mp-777192) | 0.6513 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.6336 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6462 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6368 | 0.009 | 2 |
LaMgVFeO6 (mvc-8914) | 0.2596 | 0.333 | 5 |
LaMgFeWO6 (mvc-9002) | 0.1885 | 0.079 | 5 |
LaMgTaFeO6 (mvc-9018) | 0.1622 | 0.082 | 5 |
LaMgVCrO6 (mvc-9838) | 0.2583 | 0.121 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2445 | 0.087 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: La Mg_pv Fe_pv Sb O |
Final Energy/Atom-6.6504 eV |
Corrected Energy-145.7648 eV
Uncorrected energy = -133.0088 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -145.7648 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)