Final Magnetic Moment13.025 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-2.610 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnCrO4 + Li9Cr3P8O29 + LiMnPO4 + Li3Cr2(PO4)3 + LiCrP2O7 |
Band Gap1.036 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) | <0 0 1> | <1 0 0> | 322.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 318.9 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 245.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 333.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 199.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 222.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 225.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 150.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 245.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 148.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 222.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 225.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 199.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 296.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 199.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 296.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 151.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 75.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 318.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 222.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 257.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 296.5 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 209.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 199.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 302.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 75.6 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 222.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 296.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 199.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 266.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 296.5 |
BN (mp-984) | <1 1 0> | <1 1 1> | 66.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 199.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 199.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 150.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 199.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 266.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 266.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 266.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 128.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 255.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 296.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 -1> | 209.8 |
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) | 0.5071 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4758 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5949 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5050 | 0.020 | 3 |
Na2W2O7 (mp-25800) | 0.5618 | 0.022 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2109 | 0.044 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.1936 | 0.042 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.2305 | 0.081 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.2081 | 0.098 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2094 | 0.044 | 4 |
Li6TiCr3(PO4)6 (mp-997517) | 0.1635 | 0.069 | 5 |
Li6CrFe3(PO4)6 (mp-767788) | 0.1497 | 0.455 | 5 |
Li6V3Cr(PO4)6 (mp-761800) | 0.1761 | 0.044 | 5 |
Li6VFe3(PO4)6 (mp-761511) | 0.1356 | 0.045 | 5 |
Li6MnFe3(PO4)6 (mp-771062) | 0.1777 | 0.044 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.2612 | 0.087 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.2673 | 0.085 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.2684 | 0.078 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2818 | 0.099 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2697 | 0.069 | 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-7.0161 eV |
Corrected Energy-305.2205 eV
-305.2205 eV = -280.6457 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.7199 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)