Final Magnetic Moment0.989 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-1.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.214 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. |
Density2.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P + CoH2Cl2O + H3ClO + CoP + PH3O4 |
Band Gap3.044 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 128.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 142.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 245.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 128.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 214.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 256.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 122.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 245.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 100.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 214.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 100.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 285.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 256.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 122.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 256.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 245.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 142.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 128.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 285.6 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 245.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 142.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 256.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 285.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 285.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 285.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 214.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 128.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 285.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 214.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 214.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 285.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 128.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 128.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 214.2 |
Si (mp-149) | <1 1 0> | <1 0 0> | 128.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 256.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 285.6 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 245.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 256.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 285.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 285.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 162.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 200.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 122.9 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 122.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 71.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 285.6 |
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 |
---|---|---|---|
GaSeBr7 (mp-23376) | 0.7158 | 0.000 | 3 |
AlSeBr7 (mp-29408) | 0.6993 | 0.000 | 3 |
Tl4Mo5O17 (mp-567267) | 0.6280 | 0.000 | 3 |
InTeI7 (mp-680058) | 0.6858 | 0.000 | 3 |
Re2H4O9 (mp-625238) | 0.4758 | 0.026 | 3 |
CoPH3O4 (mp-745087) | 0.5005 | 0.226 | 4 |
InP(H2O3)2 (mp-707473) | 0.4968 | 0.003 | 4 |
ZnH4SeO6 (mp-605344) | 0.5291 | 0.018 | 4 |
GaP(H2O3)2 (mp-541857) | 0.5397 | 0.023 | 4 |
FeP(H2O3)2 (mp-542759) | 0.5447 | 0.158 | 4 |
V9O22 (mp-777107) | 0.7383 | 0.090 | 2 |
NiPH4ClO3 (mp-744212) | 0.1152 | 0.227 | 5 |
KFe2P2H5O11 (mp-735566) | 0.4882 | 0.197 | 5 |
Fe2P2H9NO11 (mp-541027) | 0.4695 | 0.159 | 5 |
MnCu4H14(SO9)2 (mp-767862) | 0.5008 | 0.046 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.4968 | 0.001 | 5 |
NiH32C8S4(NO5)2 (mp-579895) | 0.5492 | 0.150 | 6 |
VH14C4NO2F3 (mp-565487) | 0.6011 | 0.116 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.5974 | 0.196 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.4974 | 0.170 | 6 |
NaH2CSO4F3 (mp-601202) | 0.5506 | 0.162 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6696 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6233 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P H Cl O |
Final Energy/Atom-4.9982 eV |
Corrected Energy-434.3586 eV
Uncorrected energy = -399.8546 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -434.3586 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)