Final Magnetic Moment3.030 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-2.195 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.406 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePO4 + 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <1 0 0> | 333.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 333.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 243.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 340.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 145.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 313.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 228.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 66.6 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 76.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 340.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 333.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 276.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 266.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 304.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 265.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 66.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 97.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 199.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 228.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 66.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 291.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 265.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 276.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 333.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 97.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 243.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 340.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 243.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 97.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 97.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 243.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 265.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 276.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 66.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 333.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 176.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 48.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 276.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 313.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 235.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 97.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 194.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 243.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 66.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 266.5 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 313.8 |
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 |
---|---|---|---|
Ti3P3O13 (mvc-10292) | 0.2898 | 0.032 | 3 |
Cr3P3O13 (mvc-10602) | 0.2584 | 0.087 | 3 |
V3P3O13 (mvc-10619) | 0.2798 | 0.116 | 3 |
Mn3P3O13 (mvc-10609) | 0.3093 | 0.045 | 3 |
Fe3P3O13 (mvc-12891) | 0.0618 | 0.406 | 3 |
Li7Mn7(P4O17)2 (mp-761627) | 0.5772 | 0.166 | 4 |
LiFeP2O7 (mp-850176) | 0.5852 | 0.225 | 4 |
LiFeP2O7 (mp-850161) | 0.5994 | 0.050 | 4 |
NaV3P3O13 (mp-1012791) | 0.6335 | 0.089 | 4 |
ZnP3W3O13 (mvc-10610) | 0.4980 | 0.276 | 4 |
LiCo2P4H3O16 (mp-762653) | 0.6208 | 0.141 | 5 |
Li2V2P2(H4O5)3 (mp-850983) | 0.7080 | 0.065 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.6638 | 2.323 | 5 |
LiTi2P4H3O16 (mp-753653) | 0.6884 | 0.057 | 5 |
Li2V3P4H4O19 (mp-850740) | 0.7032 | 0.059 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6637 | 0.738 | 6 |
KAl2NiP3(H2O7)2 (mp-744988) | 0.7001 | 0.100 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P O |
Final Energy/Atom-6.5565 eV |
Corrected Energy-283.8056 eV
-283.8056 eV = -249.1481 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 16.3980 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)