Final Magnetic Moment5.000 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-2.574 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap3.555 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%)
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) | <1 0 1> | <0 0 1> | 123.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 301.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 172.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 117.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 301.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 258.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 301.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 117.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 103.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 137.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 301.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 264.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 307.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 240.3 |
BN (mp-984) | <1 1 0> | <1 1 0> | 240.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 301.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 258.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 240.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 207.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 307.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 241.1 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 240.3 |
SiC (mp-7631) | <1 0 1> | <1 0 -1> | 234.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 301.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 184.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 307.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 307.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 184.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 258.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 234.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 307.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 307.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 180.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 258.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 246.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 246.2 |
Mg (mp-153) | <1 1 0> | <1 1 -1> | 264.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 184.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 307.8 |
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 |
---|---|---|---|
Ba2GeO4 (mp-779880) | 0.5732 | 0.040 | 3 |
Ca3ReN4 (mp-1030245) | 0.6510 | 0.000 | 3 |
Ba3WN4 (mp-680210) | 0.6457 | 0.008 | 3 |
Ba3MoN4 (mp-629082) | 0.6042 | 0.009 | 3 |
Ca2SiO4 (mp-556942) | 0.4860 | 0.015 | 3 |
LiV4(PO4)3 (mp-763404) | 0.5584 | 0.282 | 4 |
LiFePO4 (mp-766769) | 0.2693 | 0.394 | 4 |
LiMn4(PO4)3 (mp-504250) | 0.4863 | 1.136 | 4 |
Na3LaV2O8 (mp-579223) | 0.5326 | 0.005 | 4 |
NaCd4(PO4)3 (mp-13718) | 0.5730 | 0.005 | 4 |
Sr2AlGaW2O7 (mvc-16391) | 0.6486 | 0.510 | 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-7.1149 eV |
Corrected Energy-433.7606 eV
Uncorrected energy = -398.4326 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -433.7606 eV
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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)