Li2MnO2F

High-Entropy Materials HEA

MP-ID: mp-802184 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2MnO2F

MP-ID

mp-802184

Elements

Sites

Density

3.4918

g/cm³

Volume

113.96

Å³

Cell a

5.0823

Cell b

5.0895

Cell c

5.2356

α Angle

119.08

β Angle

82.46

γ Angle

105.66

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
18.13	4.8937	79.0	(1,0,0)
19.40	4.5756	25.6	(0,0,1)
20.56	4.3202	63.6	(0,1,-1)
24.02	3.7055	9.6	(1,-1,0)
26.67	3.3422	12.1	(1,0,-1)
26.67	3.3422	12.2	(1,0,1)
30.69	2.9131	100.0	(1,1,-1)
34.64	2.5897	12.7	(0,1,-2)
36.88	2.4371	10.5	(1,-1,-1)
37.69	2.3864	1.1	(2,-1,0)
37.69	2.3864	6.3	(2,-1,1)
41.49	2.1767	3.9	(1,-2,2)
41.49	2.1767	2.1	(1,-2,0)
41.72	2.1649	6.2	(1,1,-2)
41.82	2.1601	3.8	(0,2,-2)
41.87	2.1577	3.6	(2,0,-1)
41.87	2.1577	3.6	(2,0,1)
46.82	1.9403	5.7	(2,1,-1)
47.33	1.9205	2.4	(2,-1,2)
49.18	1.8527	20.5	(2,-2,0)
50.05	1.8224	3.3	(1,2,-2)
50.05	1.8224	2.0	(1,2,0)
53.44	1.7146	3.4	(0,1,-3)
54.63	1.6799	4.3	(1,-2,3)

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Energy Properties

Formation Energy/atom

0.30187

eV/atom

Energy/atom

-3.82986

eV/atom

Energy above Hull

2.7966

eV/atom

Uncorrected Energy

-3.2459

eV/atom

Volume/atom

9.50

Å³

c/a Ratio

1.0302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9625

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.7563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.342%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2526

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtqrg aaabwbqx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802184

Reference Citation

The crystal structure and related material properties of Li2MnO2F were obtained from the Materials Project database (MP-ID: mp-802184, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08226600
_cell_length_b   5.08945883
_cell_length_c   5.23561761
_cell_angle_alpha   119.08076035
_cell_angle_beta   82.46285844
_cell_angle_gamma   105.65663349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnO2F
_chemical_formula_sum   'Li4 Mn2 O4 F2'
_cell_volume   113.96088166
_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  0.50000000  0.00065700  0.99868700  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.68011800  0.63976400  1.0
  Li  Li3  1  0.50000000  0.32136300  0.35727300  1.0
  Mn  Mn4  1  0.00000000  0.81957900  0.36084200  1.0
  Mn  Mn5  1  0.00000000  0.18042100  0.63915800  1.0
  O  O6  1  0.23409500  0.59165400  0.34457600  1.0
  O  O7  1  0.76590500  0.06377000  0.34457600  1.0
  O  O8  1  0.76590500  0.40834600  0.65542400  1.0
  O  O9  1  0.23436600  0.93757400  0.65306200  1.0
  F  F10  1  0.24852600  0.24459200  0.00000000  1.0
  F  F11  1  0.75147400  0.75540800  0.00000000  1.0

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