Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.536 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + Fe2P3(O3F)3 + FeF3 |
Band Gap1.391 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 [2] |
Hall-P 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 241.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.4 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 263.5 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 137.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 147.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 294.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 144.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 187.6 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 144.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 221.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 170.9 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 144.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 147.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 294.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 203.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 289.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 289.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 268.0 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 274.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 108.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 36.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 188.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 219.4 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 152.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 325.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 348.4 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 324.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 289.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 144.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 252.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 219.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 253.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 284.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 262.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 257.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 227.9 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 252.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 289.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 253.4 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 288.4 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 268.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 284.8 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 360.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 225.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 -1> | 252.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 144.2 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 338.7 |
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 |
---|---|---|---|
PWO5 (mp-767454) | 0.2996 | 0.014 | 3 |
VPO5 (mp-540263) | 0.2869 | 0.057 | 3 |
Cr3(FeO6)2 (mp-776667) | 0.3147 | 0.000 | 3 |
Sc2(SeO4)3 (mp-11673) | 0.3226 | 0.000 | 3 |
Mn2(PO4)3 (mp-31941) | 0.3073 | 0.046 | 3 |
CrPO4F (mp-849535) | 0.1952 | 0.043 | 4 |
MnPO4F (mp-25550) | 0.2004 | 0.032 | 4 |
VPO4F (mp-25616) | 0.1992 | 0.000 | 4 |
TiPO4F (mp-25436) | 0.2105 | 0.000 | 4 |
FePO4F (mp-25518) | 0.2105 | 0.090 | 4 |
Cr5O12 (mp-773920) | 0.4873 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.4017 | 0.059 | 2 |
As2O5 (mp-555434) | 0.7435 | 0.004 | 2 |
V5O12 (mp-778252) | 0.5256 | 0.024 | 2 |
As2O5 (mp-1788) | 0.7270 | 0.000 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.0820 | 0.041 | 5 |
LiCo3Sb(PO4)6 (mp-764378) | 0.5693 | 0.085 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.3994 | 0.373 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.1895 | 0.002 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.3807 | 0.455 | 5 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6816 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.7011 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6932 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: V_pv Fe_pv P O F |
Final Energy/Atom-6.8764 eV |
Corrected Energy-212.6063 eV
-212.6063 eV = -192.5397 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.8300 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)