LiMnOF2

High-Entropy Materials HEA

MP-ID: mp-801341 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiMnOF2

MP-ID

mp-801341

Elements

Sites

Density

3.4867

g/cm³

Volume

220.74

Å³

Cell a

5.1746

Cell b

5.2111

Cell c

9.8537

α Angle

105.04

β Angle

89.41

γ Angle

119.67

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
18.84	4.7107	100.0	(0,0,2)
20.51	4.3294	16.6	(0,1,0)
20.74	4.2823	31.8	(1,-1,1)
20.84	4.2632	28.4	(1,0,-1)
23.27	3.8223	20.0	(1,0,1)
23.49	3.7876	1.4	(0,1,-2)
23.51	3.7846	13.9	(1,-1,-1)
29.86	2.9924	1.0	(0,1,-3)
31.91	2.8047	6.4	(0,1,2)
32.20	2.7802	9.2	(1,-1,3)
32.50	2.7553	15.3	(1,0,-3)
34.38	2.6089	58.9	(1,1,-1)
34.42	2.6054	35.5	(1,-2,1)
34.67	2.5872	59.8	(2,-1,0)
37.29	2.4112	2.7	(1,0,3)
37.65	2.3889	3.5	(1,-1,-3)
39.17	2.2999	5.5	(1,1,1)
39.55	2.2786	38.0	(2,-1,2)
39.64	2.2736	43.4	(1,-2,3)
39.80	2.2650	29.4	(1,1,-3)
39.95	2.2569	4.1	(2,-1,-2)
40.45	2.2302	10.0	(0,2,-2)
40.72	2.2160	2.9	(2,-2,0)
41.73	2.1647	12.2	(0,2,0)

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Energy Properties

Formation Energy/atom

3.12280

eV/atom

Energy/atom

-0.84681

eV/atom

Energy above Hull

5.8253

eV/atom

Uncorrected Energy

-0.1910

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.9042

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.6623

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.0410

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.091%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2703

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.542

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtpkv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801341

Reference Citation

The crystal structure and related material properties of LiMnOF2 were obtained from the Materials Project database (MP-ID: mp-801341, 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_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17463500
_cell_length_b   5.21111325
_cell_length_c   9.85364522
_cell_angle_alpha   105.03956070
_cell_angle_beta   89.40632233
_cell_angle_gamma   119.67178689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnOF2
_chemical_formula_sum   'Li4 Mn4 O4 F8'
_cell_volume   220.74148029
_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  0.67909500  0.78325500  0.04877200  1.0
  Li  Li1  1  0.32090500  0.21674500  0.95122800  1.0
  Li  Li2  1  0.79414700  0.22025300  0.45115500  1.0
  Li  Li3  1  0.20585300  0.77974700  0.54884500  1.0
  Mn  Mn4  1  0.89079900  0.79633800  0.76379600  1.0
  Mn  Mn5  1  0.10920100  0.20366200  0.23620400  1.0
  Mn  Mn6  1  0.41343200  0.81448600  0.26368700  1.0
  Mn  Mn7  1  0.58656800  0.18551400  0.73631300  1.0
  O  O8  1  0.62599200  0.32822200  0.85177000  1.0
  O  O9  1  0.41579400  0.00124200  0.35562300  1.0
  O  O10  1  0.58420600  0.99875800  0.64437700  1.0
  O  O11  1  0.37400800  0.67177800  0.14823000  1.0
  F  F12  1  0.13192500  0.31861100  0.38428600  1.0
  F  F13  1  0.93135800  0.98993500  0.88075100  1.0
  F  F14  1  0.06864200  0.01006500  0.11924900  1.0
  F  F15  1  0.71830700  0.31182400  0.12965600  1.0
  F  F16  1  0.18130600  0.27796300  0.63556400  1.0
  F  F17  1  0.86807500  0.68138900  0.61571400  1.0
  F  F18  1  0.28169300  0.68817600  0.87034400  1.0
  F  F19  1  0.81869400  0.72203700  0.36443600  1.0

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