Final Magnetic Moment21.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3(PO4)2 + CrPO4 |
Band Gap2.084 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 227.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 348.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 140.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 170.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.8 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 244.4 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 186.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 248.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 170.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 210.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 248.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 198.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 183.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 231.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 183.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 244.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 144.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 289.2 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 210.2 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 231.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 183.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 140.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 209.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 248.5 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 284.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 284.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 175.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 348.0 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 244.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 216.9 |
BN (mp-984) | <1 1 1> | <1 -1 0> | 308.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 198.8 |
Al (mp-134) | <1 0 0> | <1 -1 0> | 231.0 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 183.3 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 244.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 248.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 183.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 298.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 0> | 308.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 140.2 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 174.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 289.2 |
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 |
---|---|---|---|
Mn7(PO4)6 (mp-770696) | 0.2376 | 0.010 | 3 |
Ni7(PO4)6 (mp-771985) | 0.2049 | 0.058 | 3 |
Fe7(PO4)6 (mp-542523) | 0.1466 | 0.336 | 3 |
V7(PO4)6 (mp-769607) | 0.1555 | 0.020 | 3 |
Cr7(PO4)6 (mp-505154) | 0.1457 | 0.002 | 3 |
V4Zn3(PO4)6 (mp-25129) | 0.1526 | 0.074 | 4 |
V4Zn3(PO4)6 (mvc-15017) | 0.1591 | 0.074 | 4 |
Cr4Cu3(PO4)6 (mp-505800) | 0.2520 | 0.016 | 4 |
Fe4Ni3(PO4)6 (mp-24987) | 0.1342 | 0.044 | 4 |
Fe4Co3(PO4)6 (mp-24889) | 0.1188 | 0.050 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.5509 | 0.209 | 5 |
LiCrPO4F (mp-762791) | 0.5575 | 0.204 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.6016 | 0.000 | 5 |
LiMnPO4F (mp-25552) | 0.5851 | 0.000 | 5 |
LiPWO4F (mp-25652) | 0.6199 | 0.052 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.5922 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.5952 | 0.028 | 6 |
Li2MnVP2(O4F)2 (mp-776788) | 0.6238 | 0.185 | 6 |
Li2MnVP2(O4F)2 (mp-777197) | 0.6362 | 0.200 | 6 |
Li2MnVP2(O4F)2 (mp-776709) | 0.6381 | 0.024 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: O P Cr_pv Co |
Final Energy/Atom-7.3208 eV |
Corrected Energy-301.3970 eV
-301.3970 eV = -270.8681 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 13.6740 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)