Final Magnetic Moment0.002 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-2.459 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2P2O7 + Cr2O3 + CrP |
Band Gap2.101 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 273.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 154.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 124.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 273.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 177.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 154.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 197.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 249.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 177.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 273.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 152.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 154.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 273.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 273.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 154.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 273.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 273.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 273.0 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 154.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 273.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 273.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 273.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 177.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 273.0 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 273.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 152.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 152.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 152.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 152.5 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 152.5 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 124.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 152.5 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 124.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 273.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 273.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 273.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 152.5 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 154.5 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 273.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 273.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 154.5 |
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 |
---|---|---|---|
Cr4(PO4)3 (mp-504357) | 0.5782 | 0.784 | 3 |
Cu4(PO4)3 (mp-26742) | 0.5291 | 0.028 | 3 |
Cr4(PO4)3 (mp-705240) | 0.5825 | 0.784 | 3 |
Cu4P2O9 (mp-5169) | 0.6144 | 0.034 | 3 |
Cr4(PO4)3 (mp-773959) | 0.5689 | 0.784 | 3 |
Li2Cu2(SO4)3 (mp-769636) | 0.4887 | 0.018 | 4 |
ZnCr2(PO4)2 (mvc-10010) | 0.3220 | 0.059 | 4 |
MgCr2(PO4)2 (mvc-10057) | 0.3409 | 0.048 | 4 |
ZnCu2(PO4)2 (mvc-9496) | 0.4246 | 0.053 | 4 |
Li3Mn(PO4)2 (mp-861552) | 0.5045 | 0.093 | 4 |
LiMn3P2(HO3)4 (mp-763726) | 0.6560 | 0.479 | 5 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.5908 | 0.043 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.5832 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.5519 | 0.033 | 5 |
Na6Al4Fe(Si4O13)2 (mp-698697) | 0.6056 | 0.043 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.7290 | 0.080 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.7400 | 0.102 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7157 | 0.081 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.7360 | 0.203 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.7271 | 3.420 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv P O |
Final Energy/Atom-7.5822 eV |
Corrected Energy-881.8096 eV
-881.8096 eV = -788.5510 eV (uncorrected energy) - 48.3120 eV (MP Advanced Correction) - 44.9466 eV (MP Anion 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)