Final Magnetic Moment5.014 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-2.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap2.827 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 1> | 328.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 262.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 328.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 262.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 262.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 143.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 127.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 143.6 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 143.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 232.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 262.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 196.9 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 143.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 262.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.6 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 116.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.6 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 232.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 255.5 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 127.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 131.3 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 143.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 196.9 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 127.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 262.6 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 127.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 127.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 143.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 255.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 184.3 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 131.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 132.9 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 232.5 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 232.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 328.2 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 255.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 -1> | 172.7 |
MoSe2 (mp-1634) | <1 1 1> | <0 0 1> | 262.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 232.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 196.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 328.2 |
C (mp-48) | <1 0 0> | <1 0 -1> | 116.2 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 255.5 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 255.5 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 328.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 262.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 65.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 328.2 |
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 |
---|---|---|---|
Li6Ti2O7 (mp-772190) | 0.5913 | 0.069 | 3 |
Na2Ti2O5 (mp-779477) | 0.5425 | 0.026 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.6402 | 0.013 | 3 |
Ni3(PO4)2 (mp-771911) | 0.6141 | 0.038 | 3 |
Na2V2O5 (mp-764595) | 0.5326 | 0.093 | 3 |
LiCuPO4 (mp-758176) | 0.3820 | 0.084 | 4 |
LiMnPO4 (mp-851063) | 0.3572 | 0.061 | 4 |
LiFePO4 (mp-774269) | 0.1930 | 0.077 | 4 |
LiCuPO4 (mp-759365) | 0.2986 | 0.104 | 4 |
LiCoPO4 (mp-863875) | 0.2693 | 0.098 | 4 |
NaLiZnP2O7 (mp-676483) | 0.6986 | 0.002 | 5 |
Li3ZnPCO7 (mp-772753) | 0.7205 | 0.046 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.7173 | 0.186 | 5 |
Li2PWO4F (mp-25728) | 0.6401 | 0.292 | 5 |
Explore more synthesis descriptions for materials of composition LiMnPO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.1320 eV |
Corrected Energy-652.9642 eV
-652.9642 eV = -599.0841 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 20.1702 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)