Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap3.511 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 347.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 161.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 255.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 322.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 284.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 158.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 131.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 263.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 197.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 182.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 347.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 329.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 284.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 187.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 243.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 249.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 255.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 187.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 312.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 304.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 304.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 284.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 121.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 121.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 255.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 187.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 255.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 284.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 284.4 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 243.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 284.4 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 61.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 94.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 221.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 221.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 170.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 243.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 158.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 250.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 304.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 312.0 |
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 |
---|---|---|---|
Hg3SeO6 (mp-754598) | 0.6033 | 0.000 | 3 |
Ag2TeO4 (mp-755598) | 0.5775 | 0.091 | 3 |
Ag4GeO4 (mp-560342) | 0.5214 | 0.012 | 3 |
Ge(PbS2)2 (mp-560370) | 0.5506 | 0.000 | 3 |
Na3FeO4 (mp-774374) | 0.5880 | 0.049 | 3 |
LiCrPO4 (mp-540392) | 0.5414 | 0.731 | 4 |
Li3Fe(PO4)2 (mp-761514) | 0.5843 | 0.170 | 4 |
CrHg3(SO2)2 (mp-565438) | 0.5476 | 0.346 | 4 |
Ag4Se(IO2)2 (mp-556570) | 0.5482 | 0.024 | 4 |
LiMnPO4 (mp-859131) | 0.4635 | 0.091 | 4 |
Ga2I3 (mp-636675) | 0.7242 | 0.000 | 2 |
K2LiVPO6 (mp-764301) | 0.6592 | 0.080 | 5 |
Na2ZnPHO5 (mp-758238) | 0.7279 | 0.000 | 5 |
Sr2YAlW2O7 (mvc-356) | 0.7442 | 0.551 | 5 |
Sr2YAlSn2O7 (mvc-10827) | 0.7126 | 0.246 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.7334 | 0.000 | 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-7.1156 eV |
Corrected Energy-217.1969 eV
-217.1969 eV = -199.2369 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 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)