Final Magnetic Moment23.000 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-2.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CrP2O7 + LiMnPO4 + LiTi2(PO4)3 + Cr3(PO4)2 + TiO2 |
Band Gap1.146 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 |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 211.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 157.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 255.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 211.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 231.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 70.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 331.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 236.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 231.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 231.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 70.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 157.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 315.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 154.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 231.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 231.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 265.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 281.6 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 211.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 231.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 211.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 270.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 281.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 270.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 265.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 211.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 331.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 132.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 308.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 70.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 217.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 126.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 331.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 231.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 308.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 135.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 217.0 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 126.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 157.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 270.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 281.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 -1> | 255.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 70.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 198.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 281.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 157.7 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | 211.2 |
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 |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5078 | 0.016 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5154 | 0.019 | 3 |
Fe2PO5 (mp-24982) | 0.5117 | 0.011 | 3 |
Cr4(PO4)3 (mp-31658) | 0.5282 | 0.032 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4646 | 0.021 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.3440 | 0.061 | 4 |
Li3Mn2(PO4)3 (mp-762864) | 0.3227 | 0.048 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.3312 | 0.059 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.3046 | 0.062 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.3212 | 0.056 | 4 |
Li4Mn5V(PO4)6 (mp-778320) | 0.2721 | 0.082 | 5 |
Li4Mn5Fe(PO4)6 (mp-777439) | 0.1973 | 0.068 | 5 |
Li4Mn5Cr(PO4)6 (mp-763334) | 0.2268 | 0.069 | 5 |
Li2MnFe2(PO4)3 (mp-767440) | 0.2865 | 0.061 | 5 |
Li2Mn2Fe(PO4)3 (mp-776051) | 0.2806 | 0.089 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.3027 | 0.084 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.3107 | 0.098 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.3108 | 0.099 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.2999 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2908 | 0.071 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Cr_pv P O |
Final Energy/Atom-7.3014 eV |
Corrected Energy-317.9784 eV
-317.9784 eV = -292.0549 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 9.0686 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)