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 OrderingFM |
Formation Energy / Atom-1.889 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.444 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaMoO4 + Fe2O3 + O2 |
Band Gap0.077 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 51.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 151.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 124.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 256.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 51.2 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 172.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 86.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 205.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 206.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 129.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 90.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 51.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 30.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 205.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 331.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 82.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 272.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 148.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 165.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 165.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 206.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 90.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 211.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 307.4 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 298.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 331.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 129.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 90.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 129.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 90.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 215.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 262.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 289.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 129.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 90.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 332.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 205.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 165.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 133.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 205.0 |
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 |
---|---|---|---|
Pr(SbO3)2 (mvc-9265) | 0.3528 | 0.174 | 3 |
Pr(MoO3)2 (mvc-9652) | 0.2297 | 0.121 | 3 |
Pr(WO3)2 (mvc-9655) | 0.2019 | 0.181 | 3 |
Ca(WO3)2 (mvc-2131) | 0.2345 | 0.095 | 3 |
Ca(MoO3)2 (mvc-13363) | 0.2059 | 0.165 | 3 |
CaFeReO6 (mvc-13123) | 0.1480 | 0.145 | 4 |
CaNiWO6 (mvc-12760) | 0.2490 | 0.250 | 4 |
CaCoWO6 (mvc-14237) | 0.2631 | 0.181 | 4 |
LaFeReO6 (mvc-8995) | 0.2647 | 0.107 | 4 |
LaTaFeO6 (mvc-9007) | 0.2911 | 0.162 | 4 |
Bi2O5 (mvc-4554) | 0.7129 | 0.224 | 2 |
SbO2 (mp-560098) | 0.6990 | 0.001 | 2 |
Bi3O7 (mvc-9064) | 0.7237 | 0.141 | 2 |
IrO3 (mp-1097041) | 0.7476 | 0.000 | 2 |
CaNd2Ti2Mn2O12 (mvc-11950) | 0.5697 | 0.071 | 5 |
LaMnZnFeO6 (mvc-8951) | 0.5973 | 0.178 | 5 |
LaZnCrFeO6 (mvc-9030) | 0.6417 | 0.150 | 5 |
LaZnFeNiO6 (mvc-9016) | 0.6303 | 0.350 | 5 |
CaLaCrNiO6 (mvc-9984) | 0.6350 | 0.070 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Mo_pv O |
Final Energy/Atom-6.3925 eV |
Corrected Energy-136.0200 eV
-136.0200 eV = -115.0645 eV (uncorrected energy) - 12.5280 eV (MP Advanced Correction) - 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)