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-2.570 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 |
Band Gap3.346 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
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> | 286.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 133.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 286.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 205.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 95.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 226.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 286.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 191.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 136.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 244.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 226.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 325.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 267.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 153.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 328.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 246.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 248.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 164.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 153.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 246.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 317.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 290.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 248.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 174.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 136.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 174.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 317.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.0 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 133.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 133.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 328.8 |
BN (mp-984) | <1 0 1> | <1 0 1> | 272.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 306.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 226.7 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 205.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.31043 | 0.12334 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.12334 | -0.31043 | 0.00000 |
0.19886 | -0.19886 | 0.00000 | 0.00000 | 0.00000 | -0.28648 |
Piezoelectric Modulus ‖eij‖max0.40145 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.63 | 0.00 | 0.00 |
0.00 | 2.63 | 0.00 |
0.00 | 0.00 | 2.89 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.85 | 0.00 | 0.00 |
0.00 | 5.85 | 0.00 |
0.00 | 0.00 | 5.73 |
Polycrystalline dielectric constant
εpoly∞
2.71
|
Polycrystalline dielectric constant
εpoly
5.81
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2CrO4 (mp-764193) | 0.3724 | 0.018 | 3 |
Zn2SiO4 (mp-556163) | 0.5195 | 0.026 | 3 |
Zn2SiO4 (mp-1020721) | 0.4194 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4808 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.3416 | 0.000 | 3 |
LiCuPO4 (mp-758955) | 0.2848 | 0.072 | 4 |
LiMnPO4 (mp-861558) | 0.2791 | 0.059 | 4 |
LiFePO4 (mp-772012) | 0.0891 | 0.084 | 4 |
LiFePO4 (mp-761461) | 0.2704 | 0.045 | 4 |
LiCuPO4 (mp-27048) | 0.3052 | 0.075 | 4 |
SiC2 (mp-1019097) | 0.6926 | 0.562 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.4224 | 0.070 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.4189 | 0.057 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6410 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.6410 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.6429 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6906 | 0.003 | 6 |
C (mp-568410) | 0.7065 | 0.507 | 1 |
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-7.1106 eV |
Corrected Energy-108.5285 eV
-108.5285 eV = -99.5485 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3617 eV (MP Advanced Correction)
|
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)