Li4MnO2F3

High-Entropy Materials HEA

MP-ID: mp-802090 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4MnO2F3

MP-ID

mp-802090

Elements

Sites

Density

3.0977

g/cm³

Volume

184.08

Å³

Cell a

5.1070

Cell b

5.2630

Cell c

7.6762

α Angle

109.59

β Angle

103.69

γ Angle

97.19

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
12.82	6.9029	4.7	(0,0,1)
17.98	4.9325	13.5	(0,1,-1)
18.34	4.8364	22.6	(1,0,0)
18.36	4.8330	2.3	(0,1,0)
19.01	4.6688	2.9	(1,0,-1)
22.92	3.8794	2.2	(1,-1,0)
25.60	3.4795	100.0	(1,-1,1)
25.81	3.4515	7.8	(0,0,2)
26.00	3.4277	1.2	(1,1,-1)
26.21	3.4002	5.4	(0,1,1)
26.89	3.3154	5.3	(1,0,-2)
27.09	3.2921	5.6	(1,-1,-1)
34.37	2.6096	1.1	(0,2,-1)
35.93	2.4995	3.2	(1,-1,-2)
36.20	2.4813	1.8	(1,0,2)
36.34	2.4723	4.5	(0,1,-3)
36.64	2.4527	2.7	(1,1,1)
37.21	2.4165	2.0	(0,2,0)
37.31	2.4102	1.7	(0,1,2)
37.71	2.3853	2.3	(1,-2,0)
37.97	2.3699	2.3	(1,0,-3)
39.15	2.3010	1.0	(0,0,3)
41.33	2.1843	3.7	(2,-1,1)
41.34	2.1839	4.3	(1,2,-2)

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Energy Properties

Formation Energy/atom

1.11294

eV/atom

Energy/atom

-2.13079

eV/atom

Energy above Hull

3.8755

eV/atom

Uncorrected Energy

-1.6880

eV/atom

Volume/atom

9.20

Å³

c/a Ratio

1.5031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8820

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.8443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3576

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.542

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtqnq aaabwbqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802090

Reference Citation

The crystal structure and related material properties of Li4MnO2F3 were obtained from the Materials Project database (MP-ID: mp-802090, 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_Li4MnO2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10701100
_cell_length_b   5.26303469
_cell_length_c   7.67620833
_cell_angle_alpha   109.59190499
_cell_angle_beta   103.69237932
_cell_angle_gamma   97.18992520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnO2F3
_chemical_formula_sum   'Li8 Mn2 O4 F6'
_cell_volume   184.07955988
_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  0.49550300  0.25546100  0.31797400  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li3  1  0.51032100  0.11329300  0.09076800  1.0
  Li  Li4  1  0.99710100  0.08297600  0.59156900  1.0
  Li  Li5  1  0.00289900  0.91702400  0.40843100  1.0
  Li  Li6  1  0.48967900  0.88670700  0.90923200  1.0
  Li  Li7  1  0.50449700  0.74453900  0.68202600  1.0
  Mn  Mn8  1  0.98136800  0.30503000  0.79886100  1.0
  Mn  Mn9  1  0.01863200  0.69497000  0.20113900  1.0
  O  O10  1  0.22623700  0.82639400  0.03989000  1.0
  O  O11  1  0.75852200  0.76076600  0.56681100  1.0
  O  O12  1  0.24147800  0.23923400  0.43318900  1.0
  O  O13  1  0.77376300  0.17360600  0.96011000  1.0
  F  F14  1  0.74123900  0.99053600  0.74723000  1.0
  F  F15  1  0.76537500  0.60841800  0.34114300  1.0
  F  F16  1  0.73782700  0.38489600  0.15005600  1.0
  F  F17  1  0.26217300  0.61510400  0.84994400  1.0
  F  F18  1  0.23462500  0.39158200  0.65885700  1.0
  F  F19  1  0.25876100  0.00946400  0.25277000  1.0

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