Li6Co2OF11

High-Entropy Materials HEA

MP-ID: mp-799002 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Co2OF11

MP-ID

mp-799002

Elements

Sites

Density

3.1514

g/cm³

Volume

202.60

Å³

Cell a

5.1270

Cell b

5.4524

Cell c

8.6955

α Angle

106.84

β Angle

90.28

γ Angle

117.98

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
10.78	8.2064	41.4	(0,0,1)
18.94	4.6861	45.7	(0,1,-1)
19.53	4.5445	41.3	(0,1,0)
19.88	4.4663	56.3	(1,-1,0)
19.89	4.4646	4.8	(1,0,0)
21.01	4.2286	7.0	(1,0,-1)
21.09	4.2130	62.0	(1,-1,1)
21.66	4.1032	56.2	(0,0,2)
23.94	3.7176	25.3	(0,1,-2)
24.15	3.6856	20.6	(1,-1,-1)
24.23	3.6734	43.1	(1,0,1)
25.35	3.5136	50.4	(0,1,1)
26.95	3.3081	2.4	(1,0,-2)
27.08	3.2925	2.6	(1,-1,2)
31.87	2.8083	24.8	(1,-1,-2)
31.99	2.7979	17.5	(1,0,2)
32.13	2.7857	1.2	(0,1,-3)
32.74	2.7355	18.3	(0,0,3)
32.92	2.7209	7.0	(1,1,-1)
32.96	2.7175	60.4	(1,-2,1)
34.38	2.6088	14.9	(1,-2,0)
34.39	2.6078	14.6	(1,1,0)
35.00	2.5635	7.6	(2,-1,0)
35.08	2.5582	12.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.37873

eV/atom

Energy/atom

-3.96516

eV/atom

Energy above Hull

1.3124

eV/atom

Uncorrected Energy

-3.5129

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.6960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9974

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.024670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.550

Element Family

Metalloid-Nonmetal

Solute Fraction

0.450

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0700

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8964

J/mol·K

Ω Parameter

0.5048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3648

smaller = more stable mixing

VEC

4.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7719

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtlyw aaabwbmq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-799002

Reference Citation

The crystal structure and related material properties of Li6Co2OF11 were obtained from the Materials Project database (MP-ID: mp-799002, 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_Li6Co2OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12700700
_cell_length_b   5.45240942
_cell_length_c   8.69552588
_cell_angle_alpha   106.83925886
_cell_angle_beta   90.28045342
_cell_angle_gamma   117.97610253
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Co2OF11
_chemical_formula_sum   'Li6 Co2 O1 F11'
_cell_volume   202.59892816
_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  0.02806200  0.26822400  0.08155100  1.0
  Li  Li1  1  0.61068100  0.30499600  0.56826500  1.0
  Li  Li2  1  0.17594700  0.72658300  0.16676800  1.0
  Li  Li3  1  0.68749900  0.69590500  0.68262800  1.0
  Li  Li4  1  0.41294300  0.71416200  0.43774800  1.0
  Li  Li5  1  0.81910700  0.28317300  0.81330300  1.0
  Co  Co6  1  0.33891500  0.32124500  0.32184500  1.0
  Co  Co7  1  0.91428200  0.67957700  0.92588800  1.0
  O  O8  1  0.47924200  0.49250800  0.13410900  1.0
  F  F9  1  0.81389300  0.79492800  0.22736300  1.0
  F  F10  1  0.32248300  0.79268900  0.72690300  1.0
  F  F11  1  0.08881500  0.49824100  0.35839700  1.0
  F  F12  1  0.82708300  0.85449600  0.45548700  1.0
  F  F13  1  0.26364000  0.79627000  0.96992200  1.0
  F  F14  1  0.23457800  0.20930800  0.51602500  1.0
  F  F15  1  0.71996000  0.20359300  0.02281500  1.0
  F  F16  1  0.55078200  0.49668500  0.89096600  1.0
  F  F17  1  0.91709100  0.49992100  0.62491700  1.0
  F  F18  1  0.65178800  0.20166600  0.27910500  1.0
  F  F19  1  0.12449600  0.13907400  0.79547700  1.0

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