LiMn(PO4)2

High-Entropy Materials HEA

MP-ID: mp-867825 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiMn(PO4)2

MP-ID

mp-867825

Elements

Sites

Density

3.0946

g/cm³

Volume

540.51

Å³

Cell a

4.8016

Cell b

17.0591

Cell c

6.6170

α Angle

90.00

β Angle

94.25

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.39	6.1544	100.0	(0,1,1)
20.62	4.3076	39.2	(0,3,1)
20.83	4.2648	2.6	(0,4,0)
21.28	4.1754	17.9	(1,2,0)
22.11	4.0199	1.8	(1,0,-1)
22.73	3.9127	4.3	(1,1,-1)
24.33	3.6585	34.9	(1,1,1)
24.48	3.6363	81.1	(1,2,-1)
24.86	3.5818	56.3	(0,4,1)
25.98	3.4296	56.2	(1,2,1)
27.17	3.2825	26.0	(1,3,-1)
28.54	3.1280	2.7	(1,3,1)
29.47	3.0307	2.7	(0,5,1)
30.56	2.9252	8.6	(1,4,-1)
31.35	2.8538	3.6	(0,3,2)
31.80	2.8143	1.8	(1,4,1)
32.22	2.7786	3.4	(1,5,0)
32.22	2.7786	3.9	(1,1,-2)
33.51	2.6742	14.9	(1,2,-2)
34.37	2.6096	49.3	(0,4,2)
34.48	2.6012	5.3	(1,5,-1)
34.54	2.5967	6.6	(1,1,2)
35.57	2.5237	1.7	(1,3,-2)
35.59	2.5223	9.2	(1,5,1)

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Energy Properties

Formation Energy/atom

-2.27473

eV/atom

Energy/atom

-7.39852

eV/atom

Energy above Hull

0.0768

eV/atom

Uncorrected Energy

-6.8015

eV/atom

Volume/atom

11.26

Å³

c/a Ratio

1.3781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.2369

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8582

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.758

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzfej aaadrpoh aaaefyeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867825

Reference Citation

The crystal structure and related material properties of LiMn(PO4)2 were obtained from the Materials Project database (MP-ID: mp-867825, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_LiMn(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80159402
_cell_length_b   17.05908200
_cell_length_c   6.61696993
_cell_angle_alpha   90.00000000
_cell_angle_beta   94.25429203
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn(PO4)2
_chemical_formula_sum   'Li4 Mn4 P8 O32'
_cell_volume   540.50779500
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.21379400  0.88492700  0.50052200  1.0
  Li  Li1  1  0.28620600  0.38492700  0.99947800  1.0
  Li  Li2  1  0.71379400  0.61507300  0.00052200  1.0
  Li  Li3  1  0.78620600  0.11507300  0.49947800  1.0
  Mn  Mn4  1  0.20558100  0.86976200  0.01224500  1.0
  Mn  Mn5  1  0.29441900  0.36976200  0.48775500  1.0
  Mn  Mn6  1  0.70558100  0.63023800  0.51224500  1.0
  Mn  Mn7  1  0.79441900  0.13023800  0.98775500  1.0
  P  P8  1  0.17292000  0.71218800  0.27074600  1.0
  P  P9  1  0.22578500  0.53434700  0.72595200  1.0
  P  P10  1  0.27421500  0.03434700  0.77404800  1.0
  P  P11  1  0.32708000  0.21218800  0.22925400  1.0
  P  P12  1  0.67292000  0.78781200  0.77074600  1.0
  P  P13  1  0.72578500  0.96565300  0.22595200  1.0
  P  P14  1  0.77421500  0.46565300  0.27404800  1.0
  P  P15  1  0.82708000  0.28781200  0.72925400  1.0
  O  O16  1  0.01027200  0.19246200  0.18704000  1.0
  O  O17  1  0.02156100  0.69287100  0.46533900  1.0
  O  O18  1  0.05938700  0.67164100  0.07793000  1.0
  O  O19  1  0.11928500  0.07047300  0.94618800  1.0
  O  O20  1  0.08106100  0.43443400  0.28756100  1.0
  O  O21  1  0.14849600  0.05233800  0.55673800  1.0
  O  O22  1  0.13704700  0.80350900  0.24413900  1.0
  O  O23  1  0.21642900  0.44308500  0.70569500  1.0
  O  O24  1  0.28357100  0.94308500  0.79430500  1.0
  O  O25  1  0.35150400  0.55233800  0.94326200  1.0
  O  O26  1  0.38071500  0.57047300  0.55381200  1.0
  O  O27  1  0.36295300  0.30350900  0.25586100  1.0
  O  O28  1  0.41893900  0.93443400  0.21243900  1.0
  O  O29  1  0.44061300  0.17164100  0.42207000  1.0
  O  O30  1  0.51027200  0.30753800  0.68704000  1.0
  O  O31  1  0.47843900  0.19287100  0.03466100  1.0
  O  O32  1  0.52156100  0.80712900  0.96533900  1.0
  O  O33  1  0.48972800  0.69246200  0.31296000  1.0
  O  O34  1  0.55938700  0.82835900  0.57793000  1.0
  O  O35  1  0.58106100  0.06556600  0.78756100  1.0
  O  O36  1  0.63704700  0.69649100  0.74413900  1.0
  O  O37  1  0.61928500  0.42952700  0.44618800  1.0
  O  O38  1  0.64849600  0.44766200  0.05673800  1.0
  O  O39  1  0.71642900  0.05691500  0.20569500  1.0
  O  O40  1  0.78357100  0.55691500  0.29430500  1.0
  O  O41  1  0.86295300  0.19649100  0.75586100  1.0
  O  O42  1  0.85150400  0.94766200  0.44326200  1.0
  O  O43  1  0.91893900  0.56556600  0.71243900  1.0
  O  O44  1  0.88071500  0.92952700  0.05381200  1.0
  O  O45  1  0.94061300  0.32835900  0.92207000  1.0
  O  O46  1  0.97843900  0.30712900  0.53466100  1.0
  O  O47  1  0.98972800  0.80753800  0.81296000  1.0

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