LiCo2OF3

High-Entropy Materials HEA

MP-ID: mp-760366 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiCo2OF3

MP-ID

mp-760366

Elements

Sites

Density

4.0775

g/cm³

Volume

161.11

Å³

Cell a

6.2168

Cell b

6.2168

Cell c

6.2168

α Angle

57.75

β Angle

57.75

γ Angle

57.75

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.18	5.1607	28.6	(1,1,1)
18.00	4.9291	100.0	(1,0,0)
33.69	2.6604	28.5	(2,2,1)
34.57	2.5949	19.7	(2,1,0)
34.57	2.5949	9.8	(2,0,1)
34.77	2.5804	5.4	(2,2,2)
35.00	2.5639	6.2	(1,1,-1)
35.00	2.5639	12.5	(1,-1,1)
36.46	2.4645	3.1	(0,0,2)
36.46	2.4645	6.1	(2,0,0)
41.86	2.1582	31.1	(2,2,0)
41.86	2.1582	62.2	(2,0,2)
44.52	2.0353	2.8	(3,2,2)
45.56	1.9911	8.0	(3,1,1)
46.58	1.9496	4.2	(1,0,-2)
46.58	1.9496	4.2	(2,0,-1)
46.58	1.9496	4.2	(2,-1,0)
53.25	1.7202	1.8	(3,3,3)
54.47	1.6846	1.5	(3,3,1)
54.47	1.6846	3.1	(3,1,3)
55.37	1.6593	9.1	(3,2,0)
55.37	1.6593	4.6	(3,0,2)
55.97	1.6430	2.4	(2,2,-1)
55.97	1.6430	4.8	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.12308

eV/atom

Energy/atom

-5.96129

eV/atom

Energy above Hull

0.1478

eV/atom

Uncorrected Energy

-5.1972

eV/atom

Volume/atom

11.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

0.7707

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.254%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1682

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.275

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtwyb aaadxwfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760366

Reference Citation

The crystal structure and related material properties of LiCo2OF3 were obtained from the Materials Project database (MP-ID: mp-760366, 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_LiCo2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21682888
_cell_length_b   6.21682888
_cell_length_c   6.21682922
_cell_angle_alpha   57.74755287
_cell_angle_beta   57.74755287
_cell_angle_gamma   57.74754137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2OF3
_chemical_formula_sum   'Li2 Co4 O2 F6'
_cell_volume   161.10907241
_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  0.64658700  0.64658700  0.64658700  1.0
  Li  Li1  1  0.35341300  0.35341300  0.35341300  1.0
  Co  Co2  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.00000000  1.0
  O  O6  1  0.77380800  0.77380800  0.77380800  1.0
  O  O7  1  0.22619200  0.22619200  0.22619200  1.0
  F  F8  1  0.23889300  0.75120700  0.23889300  1.0
  F  F9  1  0.23889300  0.23889300  0.75120700  1.0
  F  F10  1  0.24879300  0.76110700  0.76110700  1.0
  F  F11  1  0.75120700  0.23889300  0.23889300  1.0
  F  F12  1  0.76110700  0.76110700  0.24879300  1.0
  F  F13  1  0.76110700  0.24879300  0.76110700  1.0

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