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-1.181 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density5.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSeO3 |
Band Gap1.858 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 230.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 302.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 230.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 230.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 135.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 273.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 195.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.7 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 166.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 275.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 78.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 195.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 230.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 60.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 302.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 181.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 153.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 195.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 195.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 166.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 181.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 195.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 276.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 214.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 248.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 336.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 347.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 302.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 198.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 110.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 275.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.3 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 91.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 322.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 166.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 347.5 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 273.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 195.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 244.8 |
BN (mp-984) | <1 0 1> | <0 1 1> | 248.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.8 |
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 |
---|---|---|---|
CoSeO3 (mp-562198) | 0.0795 | 0.191 | 3 |
MnSeO3 (mp-25034) | 0.2027 | 0.020 | 3 |
NiSeO3 (mp-25095) | 0.0960 | 0.000 | 3 |
MgSeO3 (mp-12271) | 0.1557 | 0.000 | 3 |
ZnSeO3 (mp-4682) | 0.1428 | 0.062 | 3 |
V3Cr3(WO8)2 (mp-775969) | 0.4662 | 0.098 | 4 |
V3Cr3(TeO8)2 (mp-763835) | 0.4898 | 0.096 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.4906 | 0.103 | 4 |
Mn3V2Cr3O16 (mp-773144) | 0.4328 | 0.084 | 4 |
V3Cr3(SbO8)2 (mp-776725) | 0.4863 | 0.118 | 4 |
BiO2 (mvc-5760) | 0.5105 | 0.079 | 2 |
WO2 (mvc-2118) | 0.5375 | 0.042 | 2 |
MoO2 (mvc-13677) | 0.5229 | 0.078 | 2 |
BiO2 (mvc-15392) | 0.5059 | 0.090 | 2 |
VO2 (mp-715553) | 0.5283 | 0.273 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Se O |
Final Energy/Atom-5.4741 eV |
Corrected Energy-124.2776 eV
Uncorrected energy = -109.4816 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -124.2776 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)