Final Magnetic Moment4.138 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-2.188 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + Ni2P2O7 + Cr(PO3)3 + 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 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> | 63.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 319.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 255.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 319.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 191.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 319.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 191.4 |
C (mp-66) | <1 1 1> | <1 0 1> | 197.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 191.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 319.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 319.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 255.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 63.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 319.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 255.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 63.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 63.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 191.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 255.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 319.0 |
Au (mp-81) | <1 1 0> | <1 0 1> | 197.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 191.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 63.8 |
C (mp-48) | <1 1 0> | <1 0 1> | 197.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 255.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 255.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 191.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 191.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 197.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 255.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 319.0 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 319.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 191.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 319.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 255.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 319.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 191.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 63.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 319.0 |
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 |
---|---|---|---|
Mo2(PO4)3 (mp-32077) | 0.1767 | 0.000 | 3 |
Mo2(PO4)3 (mp-32094) | 0.1774 | 0.029 | 3 |
Cr2(PO4)3 (mp-540317) | 0.1737 | 0.071 | 3 |
Cr2(PO4)3 (mp-540211) | 0.1590 | 0.061 | 3 |
V2(PO4)3 (mp-32469) | 0.1398 | 0.015 | 3 |
VSb3(PO4)6 (mp-775206) | 0.0940 | 0.009 | 4 |
Cr3Fe(PO4)6 (mp-775201) | 0.0785 | 0.000 | 4 |
Mn3Nb(PO4)6 (mp-775181) | 0.0901 | 0.030 | 4 |
Cr3Sb(PO4)6 (mp-774041) | 0.0969 | 0.051 | 4 |
NiP6(WO8)3 (mp-853184) | 0.0942 | 0.113 | 4 |
Cr5O12 (mp-773920) | 0.3694 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.6795 | 0.018 | 2 |
Nb2O5 (mp-776896) | 0.5922 | 0.059 | 2 |
Mo4O11 (mp-565865) | 0.6823 | 0.026 | 2 |
V5O12 (mp-778252) | 0.4034 | 0.024 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.3777 | 0.041 | 5 |
CsZr2Al(PO4)4 (mp-1019720) | 0.4668 | 0.000 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.3883 | 0.002 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4725 | 0.455 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.3863 | 0.038 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6753 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6087 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.6903 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6174 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6193 | 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 P O |
Final Energy/Atom-6.9205 eV |
Corrected Energy-260.3555 eV
-260.3555 eV = -235.2975 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)