Final Magnetic Moment10.000 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-2.290 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe3P2O11 + Ni2P2O7 + CrPO4 + NiTe2 + Cr(PO3)3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 322.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 322.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 193.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 322.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 322.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 322.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 193.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 322.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 193.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 193.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 257.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 257.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 193.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 257.9 |
C (mp-48) | <1 1 0> | <1 0 1> | 199.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 257.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 193.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 257.9 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 322.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 193.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 322.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 322.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 193.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 193.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 322.4 |
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) | 0.2874 | 0.050 | 3 |
VPO4 (mp-861584) | 0.3866 | 0.076 | 3 |
Cd(PO3)2 (mp-866339) | 0.4546 | 0.002 | 3 |
Cr3AgO8 (mp-560237) | 0.4783 | 0.000 | 3 |
TiPO4 (mp-779587) | 0.4734 | 0.077 | 3 |
Mn5Cr(PO4)6 (mp-772327) | 0.2441 | 0.040 | 4 |
Mn5Ni(PO4)6 (mp-773540) | 0.2390 | 0.045 | 4 |
Mn5Cu(PO4)6 (mp-773506) | 0.2419 | 0.055 | 4 |
Mn5Sb(PO4)6 (mp-773395) | 0.2386 | 0.041 | 4 |
Mn5Co(PO4)6 (mp-772281) | 0.2386 | 0.052 | 4 |
MoO2 (mvc-6944) | 0.7171 | 0.281 | 2 |
CrFe3Sb2(PO4)6 (mp-775989) | 0.2212 | 0.032 | 5 |
VFe3Sb2(PO4)6 (mp-761422) | 0.1829 | 0.049 | 5 |
V3FeSb2(PO4)6 (mp-762598) | 0.2092 | 0.074 | 5 |
CrFe3Sn2(PO4)6 (mp-776666) | 0.2198 | 0.082 | 5 |
MnCr3Te2(PO4)6 (mp-765202) | 0.1397 | 0.089 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4128 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3308 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4362 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4532 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4421 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Cr_pv Ni_pv Te P O |
Final Energy/Atom-6.9346 eV |
Corrected Energy-274.7035 eV
-274.7035 eV = -249.6455 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.2030 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)