Final Magnetic Moment4.463 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-2.165 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePO4 + TeO3 + Fe(PO3)3 + O2 |
Band Gap0.003 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 307.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 131.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 131.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 151.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 213.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 263.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 263.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 131.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 263.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 307.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 307.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 263.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 263.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 131.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 307.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 307.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 151.2 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 151.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 307.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 307.9 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 263.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 106.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 131.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 151.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 263.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 263.4 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 263.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 151.2 |
Si (mp-149) | <1 0 0> | <1 1 0> | 151.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 77.0 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 131.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 263.3 |
WSe2 (mp-1821) | <1 1 1> | <1 0 1> | 263.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 131.7 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 154.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 154.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 77.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 307.9 |
BN (mp-984) | <1 1 0> | <1 0 1> | 131.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 213.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 307.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 231.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 77.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo2(PO4)3 (mp-540082) | 0.2223 | 0.001 | 3 |
P3(WO6)2 (mp-767435) | 0.2114 | 0.004 | 3 |
Er2(WO4)3 (mp-773715) | 0.2426 | 0.016 | 3 |
V2(PO4)3 (mp-32518) | 0.2292 | 0.056 | 3 |
Cr2(PO4)3 (mp-540345) | 0.1859 | 0.142 | 3 |
Fe7P12WO48 (mp-770783) | 0.1427 | 0.070 | 4 |
Mn7Cr(PO4)12 (mp-778074) | 0.1427 | 0.080 | 4 |
Mn7Nb(PO4)12 (mp-776750) | 0.1118 | 0.175 | 4 |
Mn7Sb(PO4)12 (mp-776832) | 0.1431 | 0.057 | 4 |
TiMn7(PO4)12 (mp-778073) | 0.1343 | 0.065 | 4 |
Cr5O12 (mp-773920) | 0.2844 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.5361 | 0.017 | 2 |
Mo9O25 (mp-565530) | 0.5972 | 0.009 | 2 |
Mo4O11 (mp-565865) | 0.5508 | 0.025 | 2 |
V5O12 (mp-778252) | 0.3765 | 0.024 | 2 |
LiNbCo3(PO4)6 (mp-764445) | 0.4448 | 0.061 | 5 |
MnAl2Sb2(PO4)6 (mp-694940) | 0.4400 | 0.084 | 5 |
Ti3MnCr(PO4)6 (mp-772341) | 0.4464 | 0.018 | 5 |
LiVSn3(PO4)6 (mp-770969) | 0.4408 | 0.024 | 5 |
LiNbSn3(PO4)6 (mp-767091) | 0.4421 | 0.009 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6218 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5558 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.6501 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.5762 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5765 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Te P O |
Final Energy/Atom-6.5387 eV |
Corrected Energy-493.3986 eV
Uncorrected energy = -444.6306 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-2.256 eV/atom x 7.0 atoms) = -15.7920 eV
Corrected energy = -493.3986 eV
|
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)