Li2Co4O3F8

高熵材料 HEA

MP-ID: mp-807769 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Co4O3F8

MP-ID

mp-807769

Elements

Sites

Density

3.6812

g/cm³

Volume

202.81

Å³

Cell a

6.5387

Cell b

6.8412

Cell c

5.0544

α Angle

104.14

β Angle

96.74

γ Angle

108.76

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
14.33	6.1793	3.0	(0,1,0)
14.65	6.0485	100.0	(1,0,0)
18.53	4.7883	26.1	(0,0,1)
19.76	4.4934	2.9	(0,1,-1)
21.06	4.2179	46.8	(1,0,-1)
24.04	3.7014	78.6	(1,1,0)
25.44	3.5009	20.3	(1,1,-1)
25.70	3.4667	49.8	(1,-1,-1)
26.08	3.4162	17.3	(1,0,1)
26.76	3.3318	5.7	(0,1,1)
27.22	3.2764	30.9	(1,-2,0)
27.72	3.2177	27.7	(2,-1,0)
29.33	3.0455	19.5	(0,2,-1)
32.40	2.7629	8.2	(2,-1,-1)
33.06	2.7095	7.3	(2,-2,0)
34.67	2.5871	5.3	(2,-1,1)
34.94	2.5681	1.3	(1,1,1)
35.93	2.4992	25.8	(0,1,-2)
36.88	2.4374	1.1	(2,1,-1)
36.93	2.4343	5.0	(2,-2,1)
37.18	2.4180	7.4	(1,2,0)
37.57	2.3941	11.6	(0,0,2)
37.57	2.3941	8.8	(2,1,0)
37.90	2.3741	14.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.49447

eV/atom

Energy/atom

-5.17164

eV/atom

Energy above Hull

0.6788

eV/atom

Uncorrected Energy

-4.4476

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

0.7730

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4178

J/mol·K

Ω Parameter

0.9360

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.801%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1225

smaller = more stable mixing

VEC

5.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9039

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtyyb aaabwcib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807769

Reference Citation

The crystal structure and related material properties of Li2Co4O3F8 were obtained from the Materials Project database (MP-ID: mp-807769, 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_Li2Co4O3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53874400
_cell_length_b   6.84121103
_cell_length_c   5.05438869
_cell_angle_alpha   104.14120492
_cell_angle_beta   96.74081455
_cell_angle_gamma   108.76494590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Co4O3F8
_chemical_formula_sum   'Li2 Co4 O3 F8'
_cell_volume   202.80862175
_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  0.40518500  0.67786900  0.18400100  1.0
  Li  Li1  1  0.59481500  0.32213100  0.81599900  1.0
  Co  Co2  1  0.96938200  0.90153800  0.24847700  1.0
  Co  Co3  1  0.77208800  0.34564600  0.37679500  1.0
  Co  Co4  1  0.22791200  0.65435400  0.62320500  1.0
  Co  Co5  1  0.03061800  0.09846200  0.75152300  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.95621200  0.73815800  0.53604700  1.0
  O  O8  1  0.04378800  0.26184200  0.46395300  1.0
  F  F9  1  0.80725000  0.49251500  0.10966400  1.0
  F  F10  1  0.66728100  0.94571100  0.19904900  1.0
  F  F11  1  0.49924900  0.37923400  0.29347500  1.0
  F  F12  1  0.24864300  0.80520300  0.35049800  1.0
  F  F13  1  0.75135700  0.19479700  0.64950200  1.0
  F  F14  1  0.50075100  0.62076600  0.70652500  1.0
  F  F15  1  0.33271900  0.05428900  0.80095100  1.0
  F  F16  1  0.19275000  0.50748500  0.89033600  1.0

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