Final Magnetic Moment11.039 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.602 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density7.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU3O8 + CoO + Co |
Band Gap0.351 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 MauguinPnnm [58] |
Hall-P 2 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) | <1 0 0> | <0 0 1> | 31.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 71.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 190.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 213.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 268.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 213.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 250.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 186.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 221.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 253.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 221.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 221.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 221.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 311.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 214.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 285.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 285.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 250.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 268.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 214.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 348.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 285.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 214.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 348.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 268.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 319.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 319.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 268.2 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 249.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 214.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 221.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 319.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 319.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 95.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 191.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 253.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 214.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 321.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 221.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 158.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 160.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 316.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.1 |
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 |
---|---|---|---|
Li2Cu2F5 (mp-762259) | 0.5142 | 0.047 | 3 |
Co4TeO8 (mp-780537) | 0.5504 | 0.073 | 3 |
Al2CrO5 (mp-773505) | 0.5171 | 0.033 | 3 |
LiV2F5 (mp-765873) | 0.5385 | 0.303 | 3 |
LiV2F5 (mp-765440) | 0.5300 | 0.064 | 3 |
LiFe2O2F3 (mp-780553) | 0.5311 | 0.707 | 4 |
LiMn2O2F3 (mp-767005) | 0.5721 | 0.040 | 4 |
Li2Fe2OF6 (mp-777626) | 0.5806 | 0.474 | 4 |
LiYMo3O8 (mp-19431) | 0.5455 | 0.039 | 4 |
LiV2O2F3 (mp-765244) | 0.5533 | 0.215 | 4 |
Ti11O18 (mp-760747) | 0.5149 | 0.018 | 2 |
V3O5 (mp-542441) | 0.5370 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.5284 | 0.007 | 2 |
Ti5O8 (mp-759920) | 0.5093 | 0.012 | 2 |
Ti4O7 (mp-558097) | 0.5250 | 0.007 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.6629 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.6625 | 0.044 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.6498 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.6575 | 0.208 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.6540 | 0.168 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: O Co U |
Final Energy/Atom-8.1600 eV |
Corrected Energy-232.9808 eV
Uncorrected energy = -212.1608 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -232.9808 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)