Final Magnetic Moment1.387 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-2.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.175 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + MnP2O7 + NbPO5 + 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 289.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 217.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 100.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 144.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 289.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 248.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 142.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 289.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 217.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 124.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 144.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 217.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 289.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 142.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 289.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 72.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 100.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 72.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 100.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 289.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 144.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 201.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 217.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 144.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 289.6 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 124.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 289.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 289.6 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 248.1 |
WS2 (mp-224) | <1 1 1> | <0 1 1> | 248.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 217.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 144.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 72.4 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 100.7 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 124.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 72.4 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 100.7 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 124.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 289.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 217.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 100.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 289.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 217.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 202.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 289.6 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 289.6 |
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 |
---|---|---|---|
Er2(WO4)3 (mp-773715) | 0.2481 | 0.016 | 3 |
V2(PO4)3 (mp-32518) | 0.2210 | 0.056 | 3 |
In2(MoO4)3 (mp-705134) | 0.2410 | 0.000 | 3 |
Cr2(PO4)3 (mp-540294) | 0.2527 | 0.076 | 3 |
Cr2(PO4)3 (mp-540345) | 0.1759 | 0.142 | 3 |
Mn7Ni(PO4)12 (mp-776812) | 0.0863 | 0.093 | 4 |
Mn7V(PO4)12 (mp-773374) | 0.0695 | 0.059 | 4 |
Mn7Cr(PO4)12 (mp-778074) | 0.0745 | 0.080 | 4 |
Mn7Sb(PO4)12 (mp-776832) | 0.0686 | 0.057 | 4 |
TiMn7(PO4)12 (mp-778073) | 0.0775 | 0.065 | 4 |
Cr5O12 (mp-773920) | 0.2543 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.5336 | 0.018 | 2 |
Mo5O14 (mp-561240) | 0.5981 | 0.020 | 2 |
Mo4O11 (mp-565865) | 0.5523 | 0.026 | 2 |
V5O12 (mp-778252) | 0.3621 | 0.024 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4568 | 0.041 | 5 |
LiNbCo3(PO4)6 (mp-764445) | 0.4676 | 0.063 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.4502 | 0.084 | 5 |
Ti3MnCr(PO4)6 (mp-772341) | 0.4759 | 0.018 | 5 |
LiVSn3(PO4)6 (mp-770969) | 0.4676 | 0.024 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6727 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5766 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.6621 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.5911 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5873 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Nb_pv P O |
Final Energy/Atom-7.0580 eV |
Corrected Energy-525.4179 eV
-525.4179 eV = -479.9420 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 11.7660 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)