Li3Co2O2F3

High-Entropy Materials HEA

MP-ID: mp-760300 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Co2O2F3

MP-ID

mp-760300

Elements

Sites

Density

4.1766

g/cm³

Volume

90.52

Å³

Cell a

10.6053

Cell b

10.6053

Cell c

10.6053

α Angle

164.01

β Angle

164.01

γ Angle

22.69

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
8.50	10.3980	100.0	(1,1,-1)
17.05	5.1990	7.6	(2,2,-2)
30.60	2.9213	2.6	(1,0,0)
32.99	2.7149	14.5	(2,1,-1)
34.50	2.5995	2.3	(4,4,-4)
37.37	2.4065	3.1	(3,2,-2)
43.21	2.0935	15.0	(4,3,-3)
43.37	2.0864	24.9	(0,0,1)
43.52	2.0796	10.8	(5,5,-5)
44.28	2.0456	7.2	(1,1,0)
46.93	1.9363	2.1	(2,2,-1)
50.15	1.8192	4.2	(5,4,-4)
52.83	1.7330	1.0	(6,6,-6)
56.56	1.6271	1.9	(4,4,-3)
63.01	1.4753	6.9	(1,-1,1)
63.12	1.4729	11.9	(5,5,-4)
63.71	1.4606	2.2	(2,0,0)
70.66	1.3331	1.6	(6,6,-5)
72.99	1.2963	2.5	(2,1,0)
75.60	1.2578	1.4	(3,2,-1)
79.15	1.2101	1.2	(7,7,-6)
79.48	1.2059	4.1	(4,3,-2)
79.69	1.2033	5.4	(6,4,-4)
84.57	1.1459	1.6	(5,4,-3)

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Energy Properties

Formation Energy/atom

-2.24157

eV/atom

Energy/atom

-5.80489

eV/atom

Energy above Hull

0.1658

eV/atom

Uncorrected Energy

-5.2013

eV/atom

Volume/atom

9.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.300

Element Family

Alkali-AlkEarth

Solute Fraction

0.700

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3662

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3582

J/mol·K

Ω Parameter

0.4825

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.826%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2654

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.165

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbbb aaadygur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760300

Reference Citation

The crystal structure and related material properties of Li3Co2O2F3 were obtained from the Materials Project database (MP-ID: mp-760300, 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_Li3Co2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.60525293
_cell_length_b   10.60525293
_cell_length_c   10.60525293
_cell_angle_alpha   164.00756084
_cell_angle_beta   164.00756084
_cell_angle_gamma   22.69138228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2O2F3
_chemical_formula_sum   'Li3 Co2 O2 F3'
_cell_volume   90.52214645
_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  0.59652000  0.59652000  0.00000000  1.0
  Li  Li1  1  0.40348000  0.40348000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.20693200  0.20693200  0.00000000  1.0
  Co  Co4  1  0.79306800  0.79306800  0.00000000  1.0
  O  O5  1  0.69495200  0.69495200  0.00000000  1.0
  O  O6  1  0.30504800  0.30504800  0.00000000  1.0
  F  F7  1  0.09582100  0.09582100  0.00000000  1.0
  F  F8  1  0.90417900  0.90417900  0.00000000  1.0
  F  F9  1  0.50000000  0.50000000  0.00000000  1.0

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