Li6CoOF6

High-Entropy Materials HEA

MP-ID: mp-759438 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li6CoOF6

MP-ID

mp-759438

Elements

Sites

Density

3.1056

g/cm³

Volume

246.57

Å³

Cell a

2.9040

Cell b

14.7659

Cell c

5.8074

α Angle

95.65

β Angle

89.93

γ Angle

84.28

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
6.05	14.6203	100.0	(0,1,0)
12.11	7.3101	24.8	(0,2,0)
18.20	4.8734	10.9	(0,3,0)
24.35	3.6551	6.3	(0,4,0)
30.57	2.9241	4.3	(0,5,0)
30.94	2.8902	3.7	(1,1,0)
30.95	2.8895	3.7	(0,1,-2)
30.95	2.8894	3.7	(0,0,2)
30.95	2.8894	3.7	(1,0,0)
32.15	2.7842	3.1	(1,2,0)
32.16	2.7830	3.1	(0,2,-2)
32.17	2.7827	3.1	(0,1,2)
32.18	2.7820	3.1	(1,-1,0)
34.46	2.6025	2.2	(1,3,0)
34.48	2.6009	2.2	(0,3,-2)
34.49	2.6006	2.2	(0,2,2)
34.50	2.5995	2.2	(1,-2,0)
36.89	2.4367	3.7	(0,6,0)
41.69	2.1667	2.4	(1,5,0)
41.72	2.1652	2.3	(0,5,-2)
41.72	2.1649	2.3	(0,4,2)
41.75	2.1636	2.3	(1,-4,0)
43.32	2.0886	18.4	(0,7,0)
44.08	2.0546	18.3	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.86484

eV/atom

Energy/atom

-5.36644

eV/atom

Energy above Hull

0.0292

eV/atom

Uncorrected Energy

-5.0024

eV/atom

Volume/atom

8.81

Å³

c/a Ratio

1.9998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

0.5137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.984%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.4211

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.206

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtwvx aaacwpkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759438

Reference Citation

The crystal structure and related material properties of Li6CoOF6 were obtained from the Materials Project database (MP-ID: mp-759438, 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_Li6CoOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.90400675
_cell_length_b   14.76590252
_cell_length_c   5.80740967
_cell_angle_alpha   95.64594920
_cell_angle_beta   89.93172300
_cell_angle_gamma   84.28252726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CoOF6
_chemical_formula_sum   'Li12 Co2 O2 F12'
_cell_volume   246.56728167
_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  0.00281600  0.99398700  0.49836800  1.0
  Li  Li1  1  0.00280700  0.99423900  0.99875600  1.0
  Li  Li2  1  0.85436800  0.29145300  0.57265900  1.0
  Li  Li3  1  0.85435900  0.29170500  0.07304800  1.0
  Li  Li4  1  0.28275400  0.43458000  0.35880500  1.0
  Li  Li5  1  0.28272200  0.43460200  0.85847100  1.0
  Li  Li6  1  0.57446500  0.85108900  0.71293900  1.0
  Li  Li7  1  0.57443200  0.85111200  0.21260400  1.0
  Li  Li8  1  0.71348800  0.57305600  0.64325700  1.0
  Li  Li9  1  0.71347600  0.57308000  0.14326200  1.0
  Li  Li10  1  0.14377100  0.71259200  0.42811700  1.0
  Li  Li11  1  0.14375900  0.71261600  0.92812200  1.0
  Co  Co12  1  0.42858400  0.14285300  0.28571900  1.0
  Co  Co13  1  0.42858300  0.14285300  0.78571800  1.0
  O  O14  1  0.92900000  0.14479700  0.53612400  1.0
  O  O15  1  0.92805500  0.14092300  0.03533500  1.0
  F  F16  1  0.50499700  0.98975600  0.74859900  1.0
  F  F17  1  0.50414300  0.98949000  0.24653300  1.0
  F  F18  1  0.35307200  0.29629600  0.32480700  1.0
  F  F19  1  0.35228500  0.29602900  0.82274000  1.0
  F  F20  1  0.78278800  0.43395100  0.60869600  1.0
  F  F21  1  0.78285300  0.43382000  0.10849600  1.0
  F  F22  1  0.07388000  0.85194800  0.46314000  1.0
  F  F23  1  0.07394900  0.85181900  0.96294500  1.0
  F  F24  1  0.21349800  0.57337000  0.39324800  1.0
  F  F25  1  0.21349800  0.57337100  0.89328200  1.0
  F  F26  1  0.64379800  0.71230500  0.67808500  1.0
  F  F27  1  0.64379800  0.71230600  0.17812000  1.0

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