Final Magnetic Moment1.433 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.072 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.178 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoPO4 + Co2P2O7 + CoP4O11 |
Band Gap0.339 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <0 0 1> | 214.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 95.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 286.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 191.9 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 256.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 286.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 286.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 268.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 284.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 191.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 286.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 286.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 286.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 210.1 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 209.1 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 278.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 322.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 190.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 322.4 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 1> | 211.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 322.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 268.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 240.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 190.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 319.9 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 209.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 240.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 284.3 |
Al (mp-134) | <1 0 0> | <1 1 0> | 210.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 191.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 295.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 240.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 322.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 95.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 319.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 322.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 322.4 |
MgO (mp-1265) | <1 1 0> | <0 1 -1> | 278.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 295.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 128.0 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 240.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 268.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 -1> | 209.1 |
C (mp-66) | <1 1 0> | <1 0 -1> | 284.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 214.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 286.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 319.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 268.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co5(P2O7)4 (mp-704226) | 0.5640 | 0.113 | 3 |
Mn5(P2O7)4 (mp-540042) | 0.5349 | 0.481 | 3 |
CrPO4 (mp-540463) | 0.5824 | 0.700 | 3 |
Ni3(P2O7)2 (mp-853220) | 0.4718 | 0.064 | 3 |
Sb3P3O13 (mvc-10351) | 0.5718 | 0.089 | 3 |
LiMnP2O7 (mp-850456) | 0.4780 | 0.223 | 4 |
LiMnP2O7 (mp-850265) | 0.4592 | 0.189 | 4 |
LiSbP2O7 (mp-849265) | 0.4818 | 0.074 | 4 |
Li5Mn9(P2O7)8 (mp-540023) | 0.4449 | 0.201 | 4 |
LiMn5(P2O7)4 (mp-540517) | 0.4393 | 0.203 | 4 |
LiCo2P4H3O16 (mp-762653) | 0.6711 | 0.141 | 5 |
LiMn2P2H5O11 (mp-780864) | 0.6530 | 0.224 | 5 |
Al5Cu3Si6(O7F2)3 (mvc-13206) | 0.6634 | 0.118 | 5 |
Li2V2P2(H4O5)3 (mp-850983) | 0.6716 | 0.065 | 5 |
Na4ZnP6(HO2)12 (mp-707732) | 0.6670 | 0.063 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.7001 | 0.001 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6392 | 0.738 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.7366 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co P O |
Final Energy/Atom-6.6810 eV |
Corrected Energy-309.6660 eV
Uncorrected energy = -280.6020 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.638 eV/atom x 6.0 atoms) = -9.8280 eV
Corrected energy = -309.6660 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)