Li3Co2P2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-759682 · Space group: Pca2_1 (#29)

Materials Project API

Basic Information

Formula

Li3Co2P2(O4F)2

MP-ID

mp-759682

Elements

Sites

Density

3.2042

g/cm³

Volume

760.02

Å³

Cell a

5.1488

Cell b

11.3210

Cell c

13.0387

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pca2_1

Point Group

mm2

Crystal System

Orthorhombic

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
13.58	6.5193	100.0	(0,0,2)
15.66	5.6605	22.6	(0,2,0)
20.13	4.4106	1.1	(1,1,1)
20.78	4.2742	17.8	(0,2,2)
23.36	3.8088	3.1	(1,2,0)
23.38	3.8055	64.3	(1,1,2)
24.35	3.6560	3.5	(1,2,1)
26.84	3.3212	5.9	(1,0,3)
27.11	3.2887	52.6	(1,2,2)
27.31	3.2660	28.8	(0,3,2)
28.00	3.1869	2.8	(1,1,3)
28.50	3.1324	3.3	(0,1,4)
31.61	2.8302	17.7	(0,4,0)
31.68	2.8248	18.0	(0,2,4)
33.49	2.6761	1.5	(1,1,4)
34.55	2.5962	3.8	(0,4,2)
34.85	2.5744	23.7	(2,0,0)
36.02	2.4931	4.1	(1,3,3)
36.22	2.4802	11.3	(1,4,0)
36.27	2.4765	17.6	(1,2,4)
37.56	2.3945	8.0	(2,0,2)
38.43	2.3426	2.2	(2,1,2)
38.71	2.3264	7.9	(1,0,5)
38.85	2.3181	15.2	(1,4,2)

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Energy Properties

Formation Energy/atom

-2.41069

eV/atom

Energy/atom

-6.77759

eV/atom

Energy above Hull

0.0723

eV/atom

Uncorrected Energy

-6.2072

eV/atom

Volume/atom

11.18

Å³

c/a Ratio

2.5324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.118

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4161

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.7738

J/mol·K

Ω Parameter

0.3450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0396

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8799

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabvgci aaaegedu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759682

Reference Citation

The crystal structure and related material properties of Li3Co2P2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-759682, 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_Li3Co2P2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14880400
_cell_length_b   11.32095400
_cell_length_c   13.03866100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co2P2(O4F)2
_chemical_formula_sum   'Li12 Co8 P8 O32 F8'
_cell_volume   760.01537757
_cell_formula_units_Z   4
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  0.52612100  0.81733300  0.50874700  1.0
  Li  Li1  1  0.52612100  0.31733300  0.99125300  1.0
  Li  Li2  1  0.47387900  0.31733300  0.49125300  1.0
  Li  Li3  1  0.47387900  0.81733300  0.00874700  1.0
  Li  Li4  1  0.04535100  0.17327500  0.48844000  1.0
  Li  Li5  1  0.04535100  0.67327500  0.01156000  1.0
  Li  Li6  1  0.01527900  0.89362200  0.61751900  1.0
  Li  Li7  1  0.01527900  0.39362200  0.88248100  1.0
  Li  Li8  1  0.98472100  0.89362200  0.11751900  1.0
  Li  Li9  1  0.98472100  0.39362200  0.38248100  1.0
  Li  Li10  1  0.95464900  0.17327500  0.98844000  1.0
  Li  Li11  1  0.95464900  0.67327500  0.51156000  1.0
  Co  Co12  1  0.53223400  0.83045200  0.23722900  1.0
  Co  Co13  1  0.53223400  0.33045200  0.26277100  1.0
  Co  Co14  1  0.46776600  0.33045200  0.76277100  1.0
  Co  Co15  1  0.46776600  0.83045200  0.73722900  1.0
  Co  Co16  1  0.03722300  0.16559400  0.76809400  1.0
  Co  Co17  1  0.03722300  0.66559400  0.73190600  1.0
  Co  Co18  1  0.96277700  0.66559400  0.23190600  1.0
  Co  Co19  1  0.96277700  0.16559400  0.26809400  1.0
  P  P20  1  0.53817900  0.09284000  0.62667800  1.0
  P  P21  1  0.53817900  0.59284000  0.87332200  1.0
  P  P22  1  0.46182100  0.59284000  0.37332200  1.0
  P  P23  1  0.46182100  0.09284000  0.12667800  1.0
  P  P24  1  0.04544300  0.90800500  0.37532000  1.0
  P  P25  1  0.04544300  0.40800500  0.12468000  1.0
  P  P26  1  0.95455700  0.40800500  0.62468000  1.0
  P  P27  1  0.95455700  0.90800500  0.87532000  1.0
  O  O28  1  0.66108800  0.37716800  0.63318000  1.0
  O  O29  1  0.66108800  0.87716800  0.86682000  1.0
  O  O30  1  0.59826500  0.65133200  0.27809300  1.0
  O  O31  1  0.59826500  0.15133200  0.22190700  1.0
  O  O32  1  0.56366700  0.64832000  0.47071600  1.0
  O  O33  1  0.56366700  0.14832000  0.02928400  1.0
  O  O34  1  0.52090500  0.95793100  0.12960400  1.0
  O  O35  1  0.52090500  0.45793100  0.37039600  1.0
  O  O36  1  0.47909500  0.95793100  0.62960400  1.0
  O  O37  1  0.47909500  0.45793100  0.87039600  1.0
  O  O38  1  0.43633300  0.14832000  0.52928400  1.0
  O  O39  1  0.43633300  0.64832000  0.97071600  1.0
  O  O40  1  0.40173500  0.65133200  0.77809300  1.0
  O  O41  1  0.40173500  0.15133200  0.72190700  1.0
  O  O42  1  0.33891200  0.87716800  0.36682000  1.0
  O  O43  1  0.33891200  0.37716800  0.13318000  1.0
  O  O44  1  0.15781000  0.10954100  0.14157100  1.0
  O  O45  1  0.15781000  0.60954100  0.35842900  1.0
  O  O46  1  0.09441000  0.35250300  0.71991300  1.0
  O  O47  1  0.09441000  0.85250300  0.78008700  1.0
  O  O48  1  0.07389800  0.36182000  0.52548900  1.0
  O  O49  1  0.07389800  0.86182000  0.97451100  1.0
  O  O50  1  0.99009500  0.54487400  0.63102700  1.0
  O  O51  1  0.99009500  0.04487400  0.86897300  1.0
  O  O52  1  0.00990500  0.04487400  0.36897300  1.0
  O  O53  1  0.00990500  0.54487400  0.13102700  1.0
  O  O54  1  0.92610200  0.86182000  0.47451100  1.0
  O  O55  1  0.92610200  0.36182000  0.02548900  1.0
  O  O56  1  0.90559000  0.85250300  0.28008700  1.0
  O  O57  1  0.90559000  0.35250300  0.21991300  1.0
  O  O58  1  0.84219000  0.10954100  0.64157100  1.0
  O  O59  1  0.84219000  0.60954100  0.85842900  1.0
  F  F60  1  0.76245400  0.75960000  0.65740600  1.0
  F  F61  1  0.75964800  0.75565600  0.11254000  1.0
  F  F62  1  0.75964800  0.25565600  0.38746000  1.0
  F  F63  1  0.76245400  0.25960000  0.84259400  1.0
  F  F64  1  0.23754600  0.75960000  0.15740600  1.0
  F  F65  1  0.24035200  0.75565600  0.61254000  1.0
  F  F66  1  0.23754600  0.25960000  0.34259400  1.0
  F  F67  1  0.24035200  0.25565600  0.88746000  1.0

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