Final Magnetic Moment4.999 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-2.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap3.227 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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 1 0> | <1 1 0> | 223.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 223.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 274.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 210.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 210.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 223.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 210.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 263.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 223.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 91.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 298.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 158.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 223.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 263.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 274.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 263.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 263.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 263.7 |
BN (mp-984) | <1 1 0> | <1 1 1> | 274.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 263.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 210.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 223.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 263.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 263.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 223.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 274.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 210.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 74.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 263.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 223.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 316.4 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 91.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 263.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 223.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 274.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 158.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 158.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 158.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 52.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 149.1 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 316.4 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 298.3 |
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 |
---|---|---|---|
ZnCN2 (mp-29826) | 0.6815 | 0.000 | 3 |
Zn4B2O7 (mp-686042) | 0.6995 | 0.089 | 3 |
BHO2 (mp-721851) | 0.5359 | 0.006 | 3 |
LiVSiO4 (mp-767784) | 0.2323 | 0.084 | 4 |
LiFeSiO4 (mp-761409) | 0.2700 | 0.044 | 4 |
LiCoPO4 (mp-767332) | 0.3932 | 0.050 | 4 |
LiFePO4 (mp-766761) | 0.0927 | 0.091 | 4 |
LiVSiO4 (mp-767097) | 0.4079 | 0.079 | 4 |
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-7.0857 eV |
Corrected Energy-216.0630 eV
Uncorrected energy = -198.3990 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 = -216.0630 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)