Final Magnetic Moment19.000 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-2.180 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2P3O10 + CoPO4 |
Band Gap0.103 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 0 -1> | 283.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 152.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 158.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 252.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 84.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 283.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 252.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 243.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 252.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 121.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 121.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 243.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 276.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 138.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 168.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 252.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 121.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 207.5 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 283.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 152.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 207.5 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 283.2 |
LaF3 (mp-905) | <1 0 1> | <1 0 -1> | 283.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 252.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 252.2 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 121.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 207.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 252.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 252.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 276.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 207.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 252.2 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 207.5 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 69.2 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 243.3 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 121.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 276.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 69.2 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 207.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 121.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 207.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 188.8 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 283.2 |
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 |
---|---|---|---|
V5(P3O11)2 (mp-767351) | 0.2146 | 0.023 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.2586 | 0.038 | 3 |
Ni5(P3O11)2 (mp-32359) | 0.2177 | 0.082 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.3339 | 0.028 | 3 |
Fe5(P3O11)2 (mp-705342) | 0.1724 | 0.038 | 3 |
Li2Mn3P9O28 (mp-763668) | 0.3504 | 0.049 | 4 |
Li2Mn(PO3)4 (mp-31979) | 0.3688 | 0.046 | 4 |
Li2Ti3P9O28 (mp-758037) | 0.3442 | 0.102 | 4 |
Li2Fe3P9O28 (mp-762680) | 0.3580 | 0.051 | 4 |
Li2Ni(PO3)4 (mp-32315) | 0.3703 | 0.014 | 4 |
Cr19O48 (mp-850874) | 0.5979 | 0.097 | 2 |
Cr19O48 (mp-780521) | 0.7436 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.7120 | 0.025 | 2 |
LiVCr(P2O7)2 (mp-767629) | 0.3324 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.2865 | 0.003 | 5 |
LiMnV(P2O7)2 (mp-766110) | 0.3335 | 0.007 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.3217 | 0.006 | 5 |
LiVFe(P2O7)2 (mp-765188) | 0.3280 | 0.009 | 5 |
LiVCrP2(O4F)2 (mp-767223) | 0.6503 | 0.009 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4200 | 0.255 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4524 | 0.330 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6291 | 0.000 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6392 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5120 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: O P Co |
Final Energy/Atom-6.7875 eV |
Corrected Energy-497.6179 eV
-497.6179 eV = -447.9772 eV (uncorrected energy) - 30.9008 eV (MP Anion Correction) - 18.7400 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)