material

LiMnPO4

ID:

mp-868359

DOI:

10.17188/1312431


Material Details

Final Magnetic Moment
20.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.561 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.089 eV

The 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.

Density
3.38 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiMnPO4
Band Gap
3.524 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.003 340.4
AlN (mp-661) <1 1 1> <0 0 1> 0.011 170.2
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.016 48.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.016 66.5
Al (mp-134) <1 0 0> <0 0 1> 0.018 340.4
C (mp-48) <1 0 1> <1 0 1> 0.019 199.5
AlN (mp-661) <1 1 0> <0 0 1> 0.019 136.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.024 170.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.029 272.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.029 285.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.031 66.5
AlN (mp-661) <0 0 1> <0 0 1> 0.032 34.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.032 136.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.035 306.4
BN (mp-984) <0 0 1> <0 0 1> 0.038 136.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.039 306.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.041 102.1
TiO2 (mp-390) <1 0 0> <1 0 1> 0.042 332.5
AlN (mp-661) <1 0 1> <1 0 0> 0.044 285.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.047 136.2
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.047 199.5
TiO2 (mp-390) <1 0 1> <1 0 1> 0.048 199.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.058 340.4
GaN (mp-804) <0 0 1> <0 1 1> 0.060 178.7
CsI (mp-614603) <1 0 0> <1 1 1> 0.061 247.6
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.062 247.6
GaTe (mp-542812) <1 1 0> <0 1 0> 0.065 195.5
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.067 332.5
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.068 247.6
Ni (mp-23) <1 0 0> <1 1 1> 0.071 247.6
MgO (mp-1265) <1 1 0> <1 0 0> 0.073 228.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.076 146.7
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.081 238.3
GaTe (mp-542812) <0 0 1> <1 0 0> 0.082 228.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.091 306.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.094 300.8
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.097 247.6
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.097 119.1
KCl (mp-23193) <1 1 0> <1 0 0> 0.100 57.1
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.101 247.6
InSb (mp-20012) <1 1 0> <0 0 1> 0.106 306.4
CdS (mp-672) <0 0 1> <0 0 1> 0.109 136.2
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.120 59.6
Si (mp-149) <1 0 0> <0 1 1> 0.122 59.6
Ni (mp-23) <1 1 0> <1 1 1> 0.125 247.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.126 170.2
WS2 (mp-224) <0 0 1> <0 1 1> 0.135 178.7
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.135 178.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.137 238.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.145 165.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
160 65 63 0 0 0
65 197 57 0 0 0
63 57 195 0 0 0
0 0 0 37 0 0
0 0 0 0 45 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.8 -2 -1.9 0 0 0
-2 6.1 -1.1 0 0 0
-1.9 -1.1 6.1 0 0 0
0 0 0 27.1 0 0
0 0 0 0 22.4 0
0 0 0 0 0 19.6
Shear Modulus GV
51 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
4
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv P O
Final Energy/Atom
-7.0929 eV
Corrected Energy
-216.5624 eV
-216.5624 eV = -198.6024 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7234 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)