Final Magnetic Moment15.025 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-2.551 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + Li3Mn3(PO4)4 + Li3PO4 |
Band Gap0.667 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 -1> | 212.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 153.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 224.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 152.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 224.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 224.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 329.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 298.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 152.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 262.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 201.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 262.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 298.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 247.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 328.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 149.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 201.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 306.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 298.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 74.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 298.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 228.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 268.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 153.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 224.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 262.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 320.9 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 213.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 268.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 197.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 197.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 65.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 305.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 228.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 229.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 131.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 256.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 328.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 298.8 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 306.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 74.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 328.6 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 328.6 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 149.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 328.6 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 1> | 251.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 201.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 152.5 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.5014 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4410 | 0.018 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5420 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5424 | 0.021 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5557 | 0.142 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2269 | 0.211 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.2255 | 0.039 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.2304 | 0.118 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.2106 | 0.216 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2094 | 0.091 | 4 |
Li6MnNi3(PO4)6 (mp-767655) | 0.2019 | 0.083 | 5 |
Li6MnCr3(PO4)6 (mp-767775) | 0.2121 | 0.040 | 5 |
Li6FeCo3(PO4)6 (mp-771373) | 0.2141 | 0.053 | 5 |
Li6Cr3Fe(PO4)6 (mp-770489) | 0.2026 | 1.643 | 5 |
Li6V3Cr(PO4)6 (mp-761800) | 0.2167 | 0.129 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.2802 | 0.085 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.2636 | 3.909 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.2744 | 0.075 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.2508 | 0.087 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2867 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv P O |
Final Energy/Atom-6.9484 eV |
Corrected Energy-301.4263 eV
Uncorrected energy = -277.9353 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Corrected energy = -301.4263 eV
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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)