Li4CoO3F

高熵材料 HEA

MP-ID: mp-807569 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4CoO3F

MP-ID

mp-807569

Elements

Sites

Density

2.7356

g/cm³

Volume

186.59

Å³

Cell a

5.2250

Cell b

5.3471

Cell c

7.7588

α Angle

109.98

β Angle

82.91

γ Angle

113.65

Space Group

Point Group

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
18.54	4.7856	11.7	(1,0,0)
19.09	4.6481	86.9	(0,1,-1)
19.14	4.6380	20.0	(0,1,0)
20.92	4.2460	100.0	(1,-1,0)
21.06	4.2191	6.2	(1,-1,1)
22.06	4.0303	61.2	(1,0,-1)
22.38	3.9719	53.7	(1,0,1)
24.42	3.6454	23.8	(0,0,2)
25.78	3.4563	61.2	(0,1,-2)
25.87	3.4439	32.4	(0,1,1)
27.10	3.2901	10.6	(1,-1,-1)
27.42	3.2528	18.0	(1,-1,2)
30.59	2.9224	23.3	(1,0,-2)
31.08	2.8779	4.7	(1,0,2)
31.47	2.8430	80.8	(1,1,-1)
31.61	2.8303	1.1	(1,1,0)
34.96	2.5668	1.3	(2,-1,0)
35.15	2.5532	17.7	(2,-1,1)
35.78	2.5098	6.0	(0,1,-3)
35.89	2.5018	1.7	(0,1,2)
35.95	2.4982	12.0	(1,1,-2)
35.95	2.4981	22.0	(1,-2,0)
36.07	2.4902	9.9	(1,-2,2)
36.33	2.4725	17.1	(1,1,1)

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Energy Properties

Formation Energy/atom

1.20708

eV/atom

Energy/atom

-2.29598

eV/atom

Energy above Hull

3.3733

eV/atom

Uncorrected Energy

-1.9077

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

1.4849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.4260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.143%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2395

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.012

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtyqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-807569

Reference Citation

The crystal structure and related material properties of Li4CoO3F were obtained from the Materials Project database (MP-ID: mp-807569, 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_Li4CoO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22501500
_cell_length_b   5.34709061
_cell_length_c   7.75884228
_cell_angle_alpha   109.98201530
_cell_angle_beta   82.91234078
_cell_angle_gamma   113.64964108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoO3F
_chemical_formula_sum   'Li8 Co2 O6 F2'
_cell_volume   186.58868641
_cell_formula_units_Z   2
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  0.73979000  0.76485400  0.99382100  1.0
  Li  Li1  1  0.28374600  0.03463100  0.78070800  1.0
  Li  Li2  1  0.24316500  0.92806600  0.58336300  1.0
  Li  Li3  1  0.75414400  0.36877200  0.55803100  1.0
  Li  Li4  1  0.24479700  0.62576300  0.42707800  1.0
  Li  Li5  1  0.77045100  0.06508500  0.42168400  1.0
  Li  Li6  1  0.72632400  0.97145300  0.21431400  1.0
  Li  Li7  1  0.24712900  0.25234500  0.00028600  1.0
  Co  Co8  1  0.74070700  0.61416800  0.79412600  1.0
  Co  Co9  1  0.30491200  0.36016000  0.24249200  1.0
  O  O10  1  0.83445100  0.17627400  0.98547200  1.0
  O  O11  1  0.50150700  0.78186200  0.80113500  1.0
  O  O12  1  0.98384900  0.08184600  0.60698800  1.0
  O  O13  1  0.45999600  0.46339900  0.37556500  1.0
  O  O14  1  0.01153200  0.90292500  0.39817200  1.0
  O  O15  1  0.50105600  0.23320900  0.19284300  1.0
  F  F16  1  0.50657200  0.56160200  0.62130200  1.0
  F  F17  1  0.14587200  0.81359000  0.00261600  1.0

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