Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.544 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe4(P2O7)3 + Si5P6O25 + Fe(PO3)3 |
Band Gap2.864 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 247.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 309.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 247.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 309.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 309.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 309.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 185.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 309.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 247.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 185.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 309.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 185.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 309.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 61.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 309.7 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 185.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 309.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 309.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 247.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 61.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 309.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 61.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 185.8 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 247.8 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 247.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 309.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 185.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 61.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 247.8 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 309.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 309.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 309.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 309.7 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 309.7 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 309.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 185.8 |
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 |
---|---|---|---|
TiP2O7 (mp-761010) | 0.4271 | 0.000 | 3 |
Ge5P6O25 (mp-18049) | 0.3733 | 0.000 | 3 |
CoP2O7 (mp-31589) | 0.4417 | 0.061 | 3 |
VP2O7 (mp-32417) | 0.4171 | 0.003 | 3 |
MnP2O7 (mp-705003) | 0.4248 | 0.009 | 3 |
SiP3RuO11 (mp-562501) | 0.1147 | 0.021 | 4 |
SiMoP3O11 (mp-585483) | 0.1392 | 0.000 | 4 |
Si2Ge3P6O25 (mp-555982) | 0.3782 | 0.009 | 4 |
Nb2Co(P2O7)3 (mp-652471) | 0.4900 | 0.012 | 4 |
FeSiP3O11 (mp-699596) | 0.0058 | 0.114 | 4 |
CsGaP3HO10 (mp-703308) | 0.6287 | 0.000 | 5 |
KTi3Si2P6O25 (mp-541317) | 0.5990 | 0.005 | 5 |
RbMnP3HO10 (mp-25695) | 0.6174 | 0.105 | 5 |
KMnP3HO10 (mp-542842) | 0.5839 | 0.000 | 5 |
KMnP3HO10 (mp-763796) | 0.6376 | 0.002 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv Si P O |
Final Energy/Atom-7.1755 eV |
Corrected Energy-498.4849 eV
Uncorrected energy = -459.2329 eV
Composition-based energy adjustment (-0.687 eV/atom x 44.0 atoms) = -30.2280 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -498.4849 eV
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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)