Final Magnetic Moment18.000 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-2.321 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + LiMnPO4 + MnPO4 + Li2CuP2O7 + CuO |
Band Gap0.029 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> | <0 0 1> | 314.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 150.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 301.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 206.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 148.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 320.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 222.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 188.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 148.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 152.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 222.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 222.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 148.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 206.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 222.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 243.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 222.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 296.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 296.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 228.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 188.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 256.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 206.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 275.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 275.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 314.7 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 206.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 206.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 206.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 192.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 192.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 69.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 125.9 |
BN (mp-984) | <1 0 1> | <1 0 1> | 296.9 |
BN (mp-984) | <1 1 1> | <0 1 1> | 301.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 296.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 256.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 296.9 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 320.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 150.9 |
Al (mp-134) | <1 0 0> | <1 1 -1> | 243.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 228.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 222.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 206.9 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 137.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 314.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 125.9 |
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) | 0.3870 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.3583 | 0.018 | 3 |
Na2W2O7 (mp-25800) | 0.4723 | 0.021 | 3 |
Fe2PO5 (mp-24982) | 0.5113 | 0.326 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4691 | 0.142 | 3 |
Li3Ti2(PO4)3 (mp-759187) | 0.2550 | 0.105 | 4 |
Li5Mn5(PO4)6 (mp-773716) | 0.2749 | 0.243 | 4 |
Li2V3(PO4)3 (mp-773679) | 0.2411 | 0.060 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.2031 | 0.270 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.1881 | 0.062 | 4 |
Li4Mn5Co(PO4)6 (mp-765461) | 0.1796 | 0.069 | 5 |
Li4Mn5Ni(PO4)6 (mp-868758) | 0.1603 | 0.063 | 5 |
Li2Mn2Ni(PO4)3 (mp-775390) | 0.1825 | 0.335 | 5 |
Li4Fe5Ni(PO4)6 (mp-765710) | 0.1754 | 0.267 | 5 |
Li4Mn3Ni3(PO4)6 (mp-778341) | 0.1005 | 0.069 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.2187 | 0.095 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.1583 | 1.367 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.2121 | 0.122 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.2045 | 0.203 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.2085 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cu_pv Ni_pv P O |
Final Energy/Atom-6.7157 eV |
Corrected Energy-294.8554 eV
-294.8554 eV = -268.6298 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 9.3706 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)