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-2.581 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap3.137 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 124.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 194.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 235.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 194.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 324.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 194.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 259.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 294.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 64.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 110.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 175.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 220.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 124.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 294.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 175.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 324.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 262.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 262.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 194.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 235.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 235.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 294.4 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 249.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 194.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 176.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 324.0 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 235.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 262.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 294.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 324.0 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 175.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 175.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 294.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 235.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 194.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 110.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 220.4 |
Al (mp-134) | <1 0 0> | <0 1 1> | 262.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 129.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 259.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 110.2 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 175.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 194.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 64.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 64.8 |
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 |
---|---|---|---|
Na6Ti2O7 (mp-850957) | 0.6515 | 0.040 | 3 |
Na4P2O7 (mp-27579) | 0.6589 | 0.000 | 3 |
Na3Mo2N5 (mp-1029845) | 0.6489 | 0.000 | 3 |
Na3W2N5 (mp-1029565) | 0.6729 | 0.000 | 3 |
Cd3(AsO4)2 (mp-13602) | 0.6557 | 0.000 | 3 |
LiNiPO4 (mp-765391) | 0.4086 | 0.060 | 4 |
LiCuPO4 (mp-758990) | 0.4145 | 0.071 | 4 |
LiCoPO4 (mp-772438) | 0.3277 | 0.071 | 4 |
LiCrPO4 (mp-761398) | 0.4541 | 0.048 | 4 |
LiFePO4 (mp-765950) | 0.3105 | 0.066 | 4 |
Na4CaFe4(PO4)6 (mp-694917) | 0.7070 | 0.844 | 5 |
Na2LiVPO6 (mp-763825) | 0.6667 | 0.094 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6819 | 0.186 | 5 |
Na3Li2Al(SiO4)2 (mp-1020163) | 0.6188 | 0.000 | 5 |
Li2PWO4F (mp-25728) | 0.6385 | 0.292 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.7391 | 0.114 | 6 |
Na2SrLiVP2O9 (mp-763837) | 0.7414 | 0.103 | 6 |
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-7.1223 eV |
Corrected Energy-434.7678 eV
-434.7678 eV = -398.8478 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 13.4468 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)