Final Magnetic Moment7.000 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-2.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density2.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + Co(PO3)3 + O2 |
Band Gap0.195 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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
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 1 0> | 125.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 250.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 250.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 163.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 125.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 250.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 250.6 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 250.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 125.3 |
C (mp-48) | <1 0 0> | <0 1 0> | 250.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 250.6 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 163.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 184.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 125.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 163.7 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 184.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 1> | 184.5 |
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 |
---|---|---|---|
TiP2O7 (mp-26630) | 0.2683 | 0.007 | 3 |
NiP4O11 (mp-763269) | 0.3225 | 0.006 | 3 |
V3(P3O10)2 (mp-32504) | 0.1453 | 0.023 | 3 |
V3(P3O10)2 (mp-32524) | 0.2579 | 0.028 | 3 |
Fe3(P3O10)2 (mp-31877) | 0.1337 | 0.022 | 3 |
VFe(P2O7)2 (mp-767722) | 0.2450 | 0.011 | 4 |
VCr(P2O7)2 (mp-767779) | 0.2434 | 0.021 | 4 |
LiCr2P5O16 (mp-778625) | 0.2918 | 0.075 | 4 |
CsGa2P5O16 (mp-555006) | 0.3117 | 0.000 | 4 |
CsV2P5O16 (mp-541176) | 0.2916 | 0.000 | 4 |
Nb2O5 (mp-776896) | 0.6797 | 0.059 | 2 |
As2O5 (mp-555434) | 0.7163 | 0.000 | 2 |
As2O5 (mp-1788) | 0.7022 | 0.000 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6039 | 0.249 | 5 |
LiMnP3HO10 (mp-763744) | 0.6609 | 0.097 | 5 |
LiVP3HO10 (mp-763631) | 0.6496 | 0.089 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5809 | 0.263 | 5 |
CsGaP3HO10 (mp-703308) | 0.5719 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P O |
Final Energy/Atom-6.7960 eV |
Corrected Energy-433.5047 eV
-433.5047 eV = -394.1691 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 11.2440 eV (MP Advanced 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)