LiMnPO4F

High-Entropy Materials HEA

MP-ID: mp-818167 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMnPO4F

MP-ID

mp-818167

Elements

Sites

Density

3.2046

g/cm³

Volume

182.24

Å³

Cell a

5.1969

Cell b

5.3355

Cell c

7.3939

α Angle

108.89

β Angle

104.33

γ Angle

98.26

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.33	6.6414	4.5	(0,0,1)
18.04	4.9180	34.5	(0,1,-1)
18.12	4.8951	46.0	(0,1,0)
18.17	4.8827	37.7	(1,0,0)
18.88	4.7013	64.3	(1,0,-1)
22.36	3.9764	82.9	(1,-1,0)
25.54	3.4873	2.5	(1,-1,1)
25.82	3.4506	80.7	(1,0,1)
25.88	3.4431	19.4	(1,1,-1)
26.18	3.4041	3.2	(0,1,-2)
26.36	3.3813	15.8	(0,1,1)
26.68	3.3407	23.8	(1,-1,-1)
27.33	3.2636	12.7	(1,0,-2)
28.81	3.0992	100.0	(1,1,0)
33.96	2.6400	12.4	(0,2,-1)
34.33	2.6122	32.1	(1,-1,2)
34.95	2.5674	10.6	(2,0,-1)
36.07	2.4899	7.5	(1,-1,-2)
36.38	2.4698	37.2	(1,-2,1)
36.54	2.4590	35.4	(0,2,-2)
36.72	2.4476	27.3	(0,2,0)
36.82	2.4413	8.8	(2,0,0)
36.84	2.4397	4.3	(1,-2,0)
37.70	2.3861	4.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

3.42604

eV/atom

Energy/atom

-1.34806

eV/atom

Energy above Hull

6.0528

eV/atom

Uncorrected Energy

-0.8493

eV/atom

Volume/atom

11.39

Å³

c/a Ratio

1.4228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9298

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.3438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0172

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8614

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuohz aaabwhxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818167

Reference Citation

The crystal structure and related material properties of LiMnPO4F were obtained from the Materials Project database (MP-ID: mp-818167, 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_LiMnPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19686600
_cell_length_b   5.33545846
_cell_length_c   7.39386801
_cell_angle_alpha   108.89478776
_cell_angle_beta   104.33298873
_cell_angle_gamma   98.26105813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnPO4F
_chemical_formula_sum   'Li2 Mn2 P2 O8 F2'
_cell_volume   182.24024189
_cell_formula_units_Z   2
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  0.91967200  0.19146000  0.18900500  1.0
  Li  Li1  1  0.08032800  0.80854000  0.81099500  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.44452700  0.59336900  0.76269500  1.0
  P  P5  1  0.55547300  0.40663100  0.23730500  1.0
  O  O6  1  0.71934400  0.67133700  0.08302800  1.0
  O  O7  1  0.64693900  0.00016200  0.34082000  1.0
  O  O8  1  0.35306100  0.99983800  0.65918000  1.0
  O  O9  1  0.63624300  0.40599200  0.38587700  1.0
  O  O10  1  0.28065600  0.32866300  0.91697200  1.0
  O  O11  1  0.36375700  0.59400800  0.61412300  1.0
  O  O12  1  0.24328800  0.54508700  0.11757100  1.0
  O  O13  1  0.75671200  0.45491300  0.88242900  1.0
  F  F14  1  0.12281000  0.81205400  0.26309800  1.0
  F  F15  1  0.87719000  0.18794600  0.73690200  1.0

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