LiCo7O7F

High-Entropy Materials HEA

MP-ID: mp-759978 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

LiCo7O7F

MP-ID

mp-759978

Elements

Sites

Density

4.6709

g/cm³

Volume

195.70

Å³

Cell a

3.2903

Cell b

3.2903

Cell c

20.8735

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
4.23	20.8735	64.5	(0,0,0,1)
8.47	10.4367	16.7	(0,0,0,2)
12.72	6.9578	7.2	(0,0,0,3)
16.99	5.2184	3.7	(0,0,0,4)
21.28	4.1747	2.1	(0,0,0,5)
25.61	3.4789	1.3	(0,0,0,6)
29.97	2.9819	1.1	(0,0,0,7)
31.39	2.8494	68.6	(1,0,-1,0)
31.69	2.8233	5.2	(1,0,-1,1)
32.57	2.7488	4.7	(1,0,-1,2)
34.00	2.6369	4.4	(1,0,-1,3)
34.37	2.6092	47.4	(0,0,0,8)
35.91	2.5009	100.0	(1,0,-1,4)
38.24	2.3535	1.9	(1,0,-1,5)
40.94	2.2044	2.6	(1,0,-1,6)
43.95	2.0601	2.2	(1,0,-1,7)
47.23	1.9243	28.3	(1,0,-1,8)
50.76	1.7988	1.1	(1,0,-1,9)
55.89	1.6451	28.9	(2,-1,-1,0)
55.89	1.6451	14.5	(1,1,-2,0)
62.56	1.4847	37.3	(1,0,-1,12)
65.52	1.4247	6.5	(2,0,-2,0)
67.28	1.3916	33.3	(2,-1,-1,8)
68.24	1.3744	14.5	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-1.44721

eV/atom

Energy/atom

-6.97178

eV/atom

Energy above Hull

0.0612

eV/atom

Uncorrected Energy

-5.9257

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

6.3440

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9079

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.438

Element Family

3d-TM

Solute Fraction

0.563

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8953

J/mol·K

Ω Parameter

1.3305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.897%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9040

smaller = more stable mixing

VEC

6.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.544

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7718

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzboy aaadbtqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759978

Reference Citation

The crystal structure and related material properties of LiCo7O7F were obtained from the Materials Project database (MP-ID: mp-759978, 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_LiCo7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29025216
_cell_length_b   3.29025216
_cell_length_c   20.87346400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo7O7F
_chemical_formula_sum   'Li1 Co7 O7 F1'
_cell_volume   195.69670366
_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  0.33333300  0.66666700  0.84055700  1.0
  Co  Co1  1  0.33333300  0.66666700  0.34609000  1.0
  Co  Co2  1  0.33333300  0.66666700  0.09581900  1.0
  Co  Co3  1  0.33333300  0.66666700  0.59683600  1.0
  Co  Co4  1  0.66666700  0.33333300  0.22075800  1.0
  Co  Co5  1  0.66666700  0.33333300  0.72153500  1.0
  Co  Co6  1  0.66666700  0.33333300  0.47140000  1.0
  Co  Co7  1  0.66666700  0.33333300  0.97223700  1.0
  O  O8  1  0.33333300  0.66666700  0.99856200  1.0
  O  O9  1  0.33333300  0.66666700  0.24916200  1.0
  O  O10  1  0.33333300  0.66666700  0.75051000  1.0
  O  O11  1  0.33333300  0.66666700  0.49952700  1.0
  O  O12  1  0.66666700  0.33333300  0.37440100  1.0
  O  O13  1  0.66666700  0.33333300  0.12337700  1.0
  O  O14  1  0.66666700  0.33333300  0.62435700  1.0
  F  F15  1  0.66666700  0.33333300  0.87573500  1.0

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