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-1.797 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.250 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. |
Density6.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaWO4 + Ni3O4 + O2 |
Band Gap0.324 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> | <1 0 0> | 48.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 68.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 144.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 117.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 240.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 167.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 79.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 279.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 119.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 240.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 117.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 251.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 68.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 279.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 117.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 274.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 279.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 249.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 251.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 335.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 156.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 240.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 117.5 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 144.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 119.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 84.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 159.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 251.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 199.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 274.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 251.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 205.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 195.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 48.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 307.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 251.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 140.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 140.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 167.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 223.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 195.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 279.2 |
CdTe (mp-406) | <1 0 0> | <1 1 -1> | 223.6 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 117.5 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 145.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 156.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 319.1 |
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(MoO3)2 (mvc-9652) | 0.2670 | 0.121 | 3 |
Pr(WO3)2 (mvc-9655) | 0.2479 | 0.181 | 3 |
Ca(SbO3)2 (mvc-1657) | 0.2907 | 0.177 | 3 |
Ca(WO3)2 (mvc-2131) | 0.2178 | 0.095 | 3 |
Ca(MoO3)2 (mvc-13363) | 0.1698 | 0.165 | 3 |
CaFeReO6 (mvc-13123) | 0.2156 | 0.145 | 4 |
CaMnWO6 (mvc-11373) | 0.1977 | 0.106 | 4 |
CaFeMoO6 (mvc-11007) | 0.2490 | 0.444 | 4 |
CaMnIrO6 (mvc-10912) | 0.1922 | 0.383 | 4 |
CaCoWO6 (mvc-14237) | 0.1798 | 0.181 | 4 |
Bi2O5 (mvc-4554) | 0.7119 | 0.224 | 2 |
SbO2 (mp-560098) | 0.6708 | 0.001 | 2 |
SbO2 (mp-1819) | 0.6964 | 0.002 | 2 |
Bi3O7 (mvc-9064) | 0.6745 | 0.141 | 2 |
IrO3 (mp-1097041) | 0.6934 | 0.000 | 2 |
CaLa2Ti2Cr2O12 (mvc-13117) | 0.6607 | 0.098 | 5 |
CaNd2Ti2Mn2O12 (mvc-11950) | 0.5803 | 0.071 | 5 |
LaMnZnFeO6 (mvc-8951) | 0.6173 | 0.178 | 5 |
LaZnCrFeO6 (mvc-9030) | 0.6695 | 0.150 | 5 |
LaZnFeNiO6 (mvc-9016) | 0.6392 | 0.350 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv W_pv O |
Final Energy/Atom-6.2080 eV |
Corrected Energy-133.2022 eV
-133.2022 eV = -111.7447 eV (uncorrected energy) - 13.0300 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)