Li3Co4O4F3

High-Entropy Materials HEA

MP-ID: mp-760940 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Co4O4F3

MP-ID

mp-760940

Elements

Sites

Density

4.7561

g/cm³

Volume

131.82

Å³

Cell a

15.0786

Cell b

15.0786

Cell c

15.0786

α Angle

168.69

β Angle

168.69

γ Angle

16.02

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 20)

2θ	d (Å)	I	hkl
5.92	14.9315	100.0	(1,1,-1)
23.84	3.7329	1.9	(4,4,-4)
30.23	2.9566	2.1	(1,0,-1)
33.69	2.6602	9.1	(3,2,-3)
36.09	2.4886	2.2	(6,6,-6)
36.87	2.4382	8.1	(4,3,-4)
40.76	2.2135	6.3	(5,4,-5)
42.37	2.1331	9.7	(7,7,-7)
43.05	2.1010	19.9	(1,-1,0)
43.50	2.0805	3.6	(2,0,-1)
55.57	1.6539	1.6	(8,7,-8)
57.40	1.6054	2.0	(7,5,-6)
62.00	1.4968	10.6	(8,6,-7)
62.52	1.4856	5.6	(1,-1,1)
62.86	1.4783	1.1	(2,0,-2)
72.93	1.2971	1.7	(4,1,-3)
73.88	1.2827	1.1	(11,10,-11)
74.84	1.2687	2.5	(5,2,-4)
77.36	1.2335	1.6	(6,3,-5)
78.45	1.2191	4.8	(8,6,-8)

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Energy Properties

Formation Energy/atom

-1.95291

eV/atom

Energy/atom

-6.22405

eV/atom

Energy above Hull

0.1300

eV/atom

Uncorrected Energy

-5.4608

eV/atom

Volume/atom

9.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9807

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.090890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.286

Element Family

3d-TM

Solute Fraction

0.714

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4405

J/mol·K

Ω Parameter

0.5802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1489

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9926

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbky aaadxhxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760940

Reference Citation

The crystal structure and related material properties of Li3Co4O4F3 were obtained from the Materials Project database (MP-ID: mp-760940, 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_Li3Co4O4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.07856279
_cell_length_b   15.07856279
_cell_length_c   15.07856279
_cell_angle_alpha   168.69159229
_cell_angle_beta   168.69159229
_cell_angle_gamma   16.01867807
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co4O4F3
_chemical_formula_sum   'Li3 Co4 O4 F3'
_cell_volume   131.81658329
_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  0.56870600  0.56870600  0.00000000  1.0
  Li  Li1  1  0.43129400  0.43129400  0.00000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.14081000  0.14081000  0.00000000  1.0
  Co  Co4  1  0.71828600  0.71828600  0.00000000  1.0
  Co  Co5  1  0.28171400  0.28171400  0.00000000  1.0
  Co  Co6  1  0.85919000  0.85919000  0.00000000  1.0
  O  O7  1  0.64125600  0.64125600  0.00000000  1.0
  O  O8  1  0.21284400  0.21284400  0.00000000  1.0
  O  O9  1  0.78715600  0.78715600  0.00000000  1.0
  O  O10  1  0.35874400  0.35874400  0.00000000  1.0
  F  F11  1  0.06653200  0.06653200  0.00000000  1.0
  F  F12  1  0.93346800  0.93346800  0.00000000  1.0
  F  F13  1  0.50000000  0.50000000  0.00000000  1.0

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