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-2.595 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap3.355 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 203.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 203.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 206.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 77.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 122.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 184.8 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 290.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 326.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 246.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 316.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 260.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 203.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 285.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 260.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 326.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 275.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 310.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 77.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 326.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 163.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 260.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 316.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 158.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 275.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 316.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 184.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 275.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 155.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 163.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 68.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 285.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 137.6 |
BN (mp-984) | <1 0 1> | <1 -1 0> | 264.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 68.8 |
BN (mp-984) | <1 1 1> | <1 0 1> | 316.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 285.3 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 0> | 264.7 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 1> | 290.3 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 206.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 285.3 |
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 |
---|---|---|---|
Na2Ti2O5 (mp-760979) | 0.4221 | 0.031 | 3 |
Na2Ti2O5 (mp-762058) | 0.5389 | 0.031 | 3 |
Cu2PO4 (mp-17281) | 0.5397 | 0.002 | 3 |
Na2V2O5 (mp-764595) | 0.5256 | 0.138 | 3 |
Li4P2O7 (mp-1020027) | 0.5325 | 0.018 | 3 |
LiFePO4 (mp-761581) | 0.3661 | 0.175 | 4 |
LiMnPO4 (mp-861693) | 0.4289 | 0.085 | 4 |
LiCoPO4 (mp-761951) | 0.3569 | 0.132 | 4 |
LiCuPO4 (mp-758796) | 0.3675 | 0.103 | 4 |
LiCoPO4 (mp-765460) | 0.3833 | 0.311 | 4 |
LiFe2P2HO8 (mp-763773) | 0.6676 | 0.024 | 5 |
LiFePH2O5 (mp-780200) | 0.6621 | 0.332 | 5 |
LiFe3SiPO8 (mp-743761) | 0.6556 | 0.221 | 5 |
RbLiVPO5 (mp-763827) | 0.6656 | 0.167 | 5 |
Li2PWO4F (mp-25728) | 0.6383 | 0.352 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.6764 | 0.223 | 6 |
Na4BeAlSi4ClO12 (mp-23151) | 0.7126 | 0.000 | 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-7.1354 eV |
Corrected Energy-217.4550 eV
Uncorrected energy = -199.7910 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -217.4550 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)