Final Magnetic Moment4.904 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-2.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density3.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 + FePO4 + Mn2P2O7 + Mn(PO3)2 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 196.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 201.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 201.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 201.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 201.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 268.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 196.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 268.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 67.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 67.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 268.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 268.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 268.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 268.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 201.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 201.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 268.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 268.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 67.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 196.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 67.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 67.1 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 268.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 268.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 201.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 196.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 201.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 201.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 67.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 268.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 268.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 201.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 196.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 201.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 268.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 67.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 196.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 268.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 67.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 67.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 201.3 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.4084 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3869 | 0.079 | 3 |
MnCrO4 (mp-769911) | 0.4673 | 0.073 | 3 |
TiPO4 (mp-779587) | 0.4110 | 0.077 | 3 |
CrCdO4 (mp-19630) | 0.4655 | 0.013 | 3 |
NbFe5(PO4)6 (mp-771596) | 0.2181 | 0.013 | 4 |
Mn5P6WO24 (mp-772335) | 0.1542 | 0.044 | 4 |
V5P6WO24 (mp-779848) | 0.2284 | 0.072 | 4 |
V5Sb(PO4)6 (mp-770673) | 0.2275 | 0.230 | 4 |
Mn5Nb(PO4)6 (mp-772580) | 0.2285 | 0.107 | 4 |
Cr5O12 (mp-19575) | 0.7416 | 0.142 | 2 |
VO2 (mvc-6918) | 0.7089 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6769 | 0.281 | 2 |
Fe2Ni3P6WO24 (mp-771051) | 0.2021 | 0.303 | 5 |
NbFe3Co2(PO4)6 (mp-763222) | 0.2165 | 0.055 | 5 |
Mn2Ni3P6WO24 (mp-761703) | 0.1231 | 0.252 | 5 |
Mn3Ni2P6WO24 (mp-761628) | 0.0914 | 0.061 | 5 |
TiNi3Sb2(PO4)6 (mp-775992) | 0.1462 | 0.096 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5329 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4815 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4576 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3606 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4289 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV W: 6.2 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv P W_pv O |
Final Energy/Atom-7.3288 eV |
Corrected Energy-295.5528 eV
-295.5528 eV = -263.8383 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 14.8596 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)