Final Magnetic Moment14.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.611 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.643 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi + Cr3Fe(PO4)6 |
Band Gap2.447 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 321.9 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 246.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 332.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 199.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 299.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 193.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 224.9 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 246.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 246.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 321.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 75.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 266.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 299.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 299.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 199.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 224.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 299.8 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 321.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 193.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 266.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 257.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 266.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 199.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 266.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 199.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 199.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 299.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 257.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 199.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 299.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 209.9 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 123.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 75.0 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 332.6 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 321.9 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 149.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 199.6 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 332.6 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 199.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 199.6 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 149.9 |
C (mp-66) | <1 1 0> | <1 1 1> | 266.1 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.4559 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4233 | 0.018 | 3 |
MnCrO4 (mp-769911) | 0.5226 | 0.073 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5216 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5273 | 0.021 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.1441 | 0.211 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.1140 | 0.039 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.1693 | 0.118 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.1806 | 0.098 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.0882 | 0.091 | 4 |
Li6Ti3V(PO4)6 (mp-763666) | 0.1793 | 0.068 | 5 |
Li6TiCr3(PO4)6 (mp-997517) | 0.1402 | 0.156 | 5 |
Li6CrFe3(PO4)6 (mp-767788) | 0.1212 | 0.973 | 5 |
Li6V3Cr(PO4)6 (mp-761800) | 0.1266 | 0.129 | 5 |
Li6VFe3(PO4)6 (mp-761511) | 0.1491 | 0.048 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.2324 | 0.085 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.3008 | 0.086 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.2428 | 0.087 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.3117 | 0.101 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.3083 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv P O |
Final Energy/Atom-6.9728 eV |
Corrected Energy-304.5409 eV
-304.5409 eV = -278.9140 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.7720 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)