Final Magnetic Moment2.063 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-2.054 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.089 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3(PO4)2 + FePO4 + Cr3Fe(PO4)6 |
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] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 188.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 321.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 321.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 177.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 192.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 192.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 321.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 192.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 257.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 192.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 321.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 257.0 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 192.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 192.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 192.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 177.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 192.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 321.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 192.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 321.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 321.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 257.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 257.0 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 257.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 321.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 321.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 257.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 192.8 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.2840 | 0.344 | 3 |
VPO4 (mp-861584) | 0.1572 | 0.079 | 3 |
FePO4 (mp-773675) | 0.2710 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1415 | 0.077 | 3 |
Fe7(PO5)4 (mp-690584) | 0.3942 | 0.070 | 3 |
CrNi5(PO4)6 (mp-772386) | 0.0810 | 0.087 | 4 |
VFe(PO4)2 (mp-773926) | 0.0921 | 0.058 | 4 |
MnFe(PO4)2 (mp-773672) | 0.0920 | 0.076 | 4 |
TiFe5(PO4)6 (mp-773598) | 0.0944 | 0.322 | 4 |
VFe5(PO4)6 (mp-782634) | 0.0698 | 0.028 | 4 |
VO2 (mvc-6918) | 0.6732 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6440 | 0.387 | 2 |
Fe3Ni2Sn(PO4)6 (mp-775990) | 0.0944 | 0.164 | 5 |
MnFe3Co2(PO4)6 (mp-762041) | 0.0721 | 0.035 | 5 |
Fe3CoNi2(PO4)6 (mp-770497) | 0.0803 | 0.049 | 5 |
VFe3Co2(PO4)6 (mp-777311) | 0.0695 | 0.057 | 5 |
NbFe3Ni2(PO4)6 (mp-776895) | 0.0946 | 0.025 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5501 | 0.068 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5553 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5401 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3604 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5140 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Cr_pv Fe_pv Ni_pv P O |
Final Energy/Atom-6.6779 eV |
Corrected Energy-271.8000 eV
-271.8000 eV = -240.4051 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 14.5400 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)