Li6Mn2OF11

High-Entropy Materials HEA

MP-ID: mp-802225 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Mn2OF11

MP-ID

mp-802225

Elements

Sites

Density

3.0270

g/cm³

Volume

206.54

Å³

Cell a

5.0857

Cell b

5.5287

Cell c

8.7658

α Angle

107.53

β Angle

90.00

γ Angle

117.07

Space Group

Point Group

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
10.72	8.2492	43.3	(0,0,1)
18.52	4.7902	42.8	(0,1,-1)
19.16	4.6331	45.8	(0,1,0)
19.87	4.4694	50.6	(1,0,0)
19.97	4.4472	4.5	(1,-1,0)
21.02	4.2256	54.5	(1,0,-1)
21.08	4.2142	2.2	(1,-1,1)
21.54	4.1246	45.3	(0,0,2)
23.53	3.7805	28.0	(0,1,-2)
24.13	3.6884	19.9	(1,0,1)
24.25	3.6710	39.4	(1,-1,-1)
25.03	3.5582	45.7	(0,1,1)
26.95	3.3088	2.7	(1,0,-2)
26.96	3.3069	6.3	(1,-1,2)
31.73	2.8201	2.1	(0,1,-3)
31.81	2.8133	21.1	(1,0,2)
31.92	2.8034	16.3	(1,-1,-2)
32.40	2.7632	79.3	(1,1,-1)
32.56	2.7497	15.0	(0,0,3)
32.57	2.7495	9.2	(1,-2,1)
33.87	2.6469	18.3	(1,1,0)
34.05	2.6331	15.6	(1,-2,0)
34.58	2.5940	7.3	(1,1,-2)
34.71	2.5844	13.4	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.42573

eV/atom

Energy/atom

-4.21502

eV/atom

Energy above Hull

1.5068

eV/atom

Uncorrected Energy

-3.7598

eV/atom

Volume/atom

10.33

Å³

c/a Ratio

1.7236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.550

Element Family

Metalloid-Nonmetal

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0700

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8964

J/mol·K

Ω Parameter

0.8362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.984%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3915

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7719

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtqsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-802225

Reference Citation

The crystal structure and related material properties of Li6Mn2OF11 were obtained from the Materials Project database (MP-ID: mp-802225, 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_Li6Mn2OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08568700
_cell_length_b   5.52872410
_cell_length_c   8.76583334
_cell_angle_alpha   107.53196705
_cell_angle_beta   89.99606517
_cell_angle_gamma   117.06514993
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Mn2OF11
_chemical_formula_sum   'Li6 Mn2 O1 F11'
_cell_volume   206.54398580
_cell_formula_units_Z   1
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  0.20533100  0.27954900  0.06472800  1.0
  Li  Li1  1  0.05239600  0.71035800  0.69374600  1.0
  Li  Li2  1  0.97114600  0.27663400  0.32824500  1.0
  Li  Li3  1  0.26554000  0.74149400  0.40292500  1.0
  Li  Li4  1  0.75577100  0.67191800  0.93886400  1.0
  Li  Li5  1  0.46013400  0.29783100  0.83002100  1.0
  Mn  Mn6  1  0.73569100  0.33285300  0.56776200  1.0
  Mn  Mn7  1  0.51793700  0.67849900  0.18001800  1.0
  O  O8  1  0.78746200  0.49146000  0.37884800  1.0
  F  F9  1  0.28492500  0.79807900  0.22329500  1.0
  F  F10  1  0.77866000  0.87905300  0.69211300  1.0
  F  F11  1  0.68787300  0.49816900  0.13665600  1.0
  F  F12  1  0.71242400  0.77741700  0.47330300  1.0
  F  F13  1  0.24235700  0.80609300  0.98290000  1.0
  F  F14  1  0.31872300  0.19123200  0.53444900  1.0
  F  F15  1  0.77729200  0.18649400  0.02855000  1.0
  F  F16  1  0.33029600  0.50419400  0.87357900  1.0
  F  F17  1  0.15192400  0.48761900  0.61401400  1.0
  F  F18  1  0.21448300  0.18920300  0.28126500  1.0
  F  F19  1  0.72270200  0.20553500  0.76546000  1.0

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