Final Magnetic Moment23.307 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-2.211 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnP2O7 + MnPO4 + Cr(PO3)3 + O2 |
Band Gap0.000 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 [1] |
HallP 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 287.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 215.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 158.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 287.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 123.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 287.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 141.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 287.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 99.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 123.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 123.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 299.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 215.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 141.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 287.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 100.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 99.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 287.6 |
C (mp-66) | <1 1 0> | <0 1 0> | 199.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.9 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 123.1 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 123.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 299.7 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 299.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 99.9 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 246.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 287.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 287.6 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 123.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 287.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 299.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 287.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 215.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 99.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 99.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 287.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 215.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 143.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 99.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 141.5 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 299.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 299.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 215.7 |
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 |
---|---|---|---|
Er2(WO4)3 (mp-773715) | 0.2348 | 0.016 | 3 |
V2(PO4)3 (mp-32518) | 0.2110 | 0.056 | 3 |
In2(MoO4)3 (mp-705134) | 0.2264 | 0.000 | 3 |
Cr2(PO4)3 (mp-540294) | 0.2228 | 0.076 | 3 |
Cr2(PO4)3 (mp-540345) | 0.1543 | 0.142 | 3 |
Mn7Co(PO4)12 (mp-762148) | 0.0683 | 0.079 | 4 |
Mn7V(PO4)12 (mp-773374) | 0.0389 | 0.059 | 4 |
Mn7Nb(PO4)12 (mp-776750) | 0.0745 | 0.175 | 4 |
Mn7Sb(PO4)12 (mp-776832) | 0.0740 | 0.057 | 4 |
TiMn7(PO4)12 (mp-778073) | 0.0682 | 0.065 | 4 |
Cr5O12 (mp-773920) | 0.2203 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.5445 | 0.018 | 2 |
Nb2O5 (mp-776896) | 0.5915 | 0.059 | 2 |
Mo4O11 (mp-565865) | 0.5643 | 0.026 | 2 |
V5O12 (mp-778252) | 0.3718 | 0.024 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4312 | 0.041 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.4519 | 0.084 | 5 |
Ti3MnCr(PO4)6 (mp-772341) | 0.4699 | 0.018 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.4655 | 0.002 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4476 | 0.038 | 5 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5695 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.6768 | 0.023 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6913 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6026 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5933 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Mn_pv Cr_pv P O |
Final Energy/Atom-7.0453 eV |
Corrected Energy-526.5712 eV
-526.5712 eV = -479.0824 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.7790 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)