Li5Co2O2F5

高熵材料 HEA

MP-ID: mp-850204 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li5Co2O2F5

MP-ID

mp-850204

Elements

Sites

Density

3.6882

g/cm³

Volume

125.87

Å³

Cell a

14.6290

Cell b

14.6290

Cell c

14.6290

α Angle

168.43

β Angle

168.43

γ Angle

16.39

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 22)

2θ	d (Å)	I	hkl
6.10	14.4797	100.0	(1,1,-1)
12.23	7.2398	14.9	(2,2,-2)
18.38	4.8266	1.9	(3,3,-3)
31.73	2.8198	4.4	(2,1,-2)
34.12	2.6275	7.4	(3,2,-3)
37.26	2.4133	1.7	(6,6,-6)
41.54	2.1738	8.6	(5,4,-5)
43.40	2.0848	16.3	(1,-1,0)
43.76	2.0685	7.1	(7,7,-7)
43.88	2.0635	3.7	(2,0,-1)
45.26	2.0034	2.1	(3,1,-2)
46.23	1.9637	4.0	(6,5,-6)
51.41	1.7774	1.3	(7,6,-7)
58.50	1.5776	1.5	(7,5,-6)
63.06	1.4742	4.5	(1,-1,1)
63.34	1.4684	7.8	(8,6,-7)
63.42	1.4666	1.1	(2,0,-2)
73.69	1.2857	1.4	(4,1,-3)
78.38	1.2201	2.1	(6,3,-5)
79.91	1.2005	3.5	(8,6,-8)
81.67	1.1789	1.3	(7,4,-6)
83.48	1.1579	1.1	(12,11,-12)

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Energy Properties

Formation Energy/atom

-2.53436

eV/atom

Energy/atom

-5.62581

eV/atom

Energy above Hull

0.0893

eV/atom

Uncorrected Energy

-5.1287

eV/atom

Volume/atom

8.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.357

Element Family

Alkali-AlkEarth

Solute Fraction

0.643

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2914

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7368

J/mol·K

Ω Parameter

0.4583

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3370

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.344

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9316

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbks aaadxpht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850204

Reference Citation

The crystal structure and related material properties of Li5Co2O2F5 were obtained from the Materials Project database (MP-ID: mp-850204, 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_Li5Co2O2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.62900426
_cell_length_b   14.62900426
_cell_length_c   14.62900426
_cell_angle_alpha   168.43291069
_cell_angle_beta   168.43291069
_cell_angle_gamma   16.38635759
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co2O2F5
_chemical_formula_sum   'Li5 Co2 O2 F5'
_cell_volume   125.86823164
_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  0.63879000  0.63879000  0.00000000  1.0
  Li  Li1  1  0.36121000  0.36121000  0.00000000  1.0
  Li  Li2  1  0.93122500  0.93122500  0.00000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li4  1  0.06877500  0.06877500  0.00000000  1.0
  Co  Co5  1  0.21868500  0.21868500  0.00000000  1.0
  Co  Co6  1  0.78131500  0.78131500  0.00000000  1.0
  O  O7  1  0.71025100  0.71025100  0.00000000  1.0
  O  O8  1  0.28974900  0.28974900  0.00000000  1.0
  F  F9  1  0.13842200  0.13842200  0.00000000  1.0
  F  F10  1  0.86157800  0.86157800  0.00000000  1.0
  F  F11  1  0.43106600  0.43106600  0.00000000  1.0
  F  F12  1  0.00000000  0.00000000  0.00000000  1.0
  F  F13  1  0.56893400  0.56893400  0.00000000  1.0

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