Li3Co8(OF3)4

High-Entropy Materials HEA

MP-ID: mp-780689 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li3Co8(OF3)4

MP-ID

mp-780689

Elements

Sites

Density

4.1573

g/cm³

Volume

313.26

Å³

Cell a

6.1198

Cell b

6.1198

Cell c

10.3451

α Angle

72.42

β Angle

72.42

γ Angle

59.59

Space Group

Point Group

Crystal System

Monoclinic

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
9.12	9.6985	43.9	(0,0,1)
16.95	5.2300	13.1	(1,1,1)
17.86	4.9663	35.3	(1,0,1)
18.30	4.8493	55.4	(0,0,2)
20.65	4.3017	30.9	(1,1,2)
20.82	4.2656	14.4	(1,0,-1)
22.74	3.9107	4.4	(1,1,-1)
27.16	3.2830	5.1	(1,1,3)
27.59	3.2328	11.0	(0,0,3)
29.19	3.0598	6.8	(2,1,1)
29.37	3.0409	13.8	(1,-1,0)
29.79	2.9990	8.7	(1,0,3)
29.86	2.9922	16.4	(1,1,-2)
30.82	2.9017	7.5	(1,-1,1)
33.92	2.6429	2.8	(2,2,1)
34.11	2.6289	7.8	(2,0,1)
34.29	2.6150	7.8	(2,2,2)
34.56	2.5952	20.1	(2,0,0)
34.58	2.5939	4.7	(2,1,3)
34.75	2.5815	5.8	(2,1,-1)
35.27	2.5448	4.3	(1,0,-3)
36.08	2.4894	5.4	(2,2,0)
36.17	2.4832	11.4	(2,0,2)
37.08	2.4246	5.0	(0,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.11930

eV/atom

Energy/atom

-6.02896

eV/atom

Energy above Hull

0.1102

eV/atom

Uncorrected Energy

-5.2365

eV/atom

Volume/atom

11.60

Å³

c/a Ratio

1.6904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2479

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3747

J/mol·K

Ω Parameter

0.9422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1303

smaller = more stable mixing

VEC

5.593

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.675

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9001

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznkn aaaczzyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780689

Reference Citation

The crystal structure and related material properties of Li3Co8(OF3)4 were obtained from the Materials Project database (MP-ID: mp-780689, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3Co8(OF3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11977224
_cell_length_b   6.11977224
_cell_length_c   10.34510715
_cell_angle_alpha   72.42297165
_cell_angle_beta   72.42297165
_cell_angle_gamma   59.59084129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co8(OF3)4
_chemical_formula_sum   'Li3 Co8 O4 F12'
_cell_volume   313.25729225
_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  0.99965200  0.99965200  0.00494100  1.0
  Li  Li1  1  0.81524800  0.81524800  0.56495300  1.0
  Li  Li2  1  0.19316000  0.19316000  0.43362600  1.0
  Co  Co3  1  0.00612800  0.47785400  0.00958200  1.0
  Co  Co4  1  0.47785400  0.00612800  0.00958200  1.0
  Co  Co5  1  0.26054400  0.74653500  0.73959600  1.0
  Co  Co6  1  0.25068900  0.25068900  0.73451400  1.0
  Co  Co7  1  0.74653500  0.26054400  0.73959600  1.0
  Co  Co8  1  0.25942600  0.75787000  0.24484000  1.0
  Co  Co9  1  0.75787000  0.25942600  0.24484000  1.0
  Co  Co10  1  0.74282300  0.74282300  0.26330000  1.0
  O  O11  1  0.35604100  0.35604100  0.85671900  1.0
  O  O12  1  0.12501700  0.12501700  0.64995300  1.0
  O  O13  1  0.11754800  0.11754800  0.12095300  1.0
  O  O14  1  0.64228600  0.64228600  0.12928500  1.0
  F  F15  1  0.34999500  0.89586100  0.87273500  1.0
  F  F16  1  0.89586100  0.34999500  0.87273500  1.0
  F  F17  1  0.88050100  0.88050100  0.88308100  1.0
  F  F18  1  0.12419000  0.61687100  0.63580200  1.0
  F  F19  1  0.62447300  0.62447300  0.63881200  1.0
  F  F20  1  0.61687100  0.12419000  0.63580200  1.0
  F  F21  1  0.38742600  0.38742600  0.34909300  1.0
  F  F22  1  0.37384200  0.87495900  0.36935400  1.0
  F  F23  1  0.87866000  0.87866000  0.36808900  1.0
  F  F24  1  0.87495900  0.37384200  0.36935400  1.0
  F  F25  1  0.10109300  0.65263800  0.12456200  1.0
  F  F26  1  0.65263800  0.10109300  0.12456200  1.0

Get direct link