LiCoPO4F

High-Entropy Materials HEA

MP-ID: mp-818178 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiCoPO4F

MP-ID

mp-818178

Elements

Sites

Density

3.5015

g/cm³

Volume

170.58

Å³

Cell a

5.1814

Cell b

5.2497

Cell c

7.1959

α Angle

109.32

β Angle

105.91

γ Angle

99.36

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
13.93	6.3556	1.3	(0,0,1)
18.35	4.8351	62.8	(0,1,-1)
18.54	4.7848	46.5	(1,0,0)
18.65	4.7572	55.3	(0,1,0)
18.88	4.7000	38.4	(1,0,-1)
22.37	3.9735	52.7	(1,-1,0)
25.99	3.4281	34.1	(1,-1,1)
26.88	3.3172	5.1	(0,1,-2)
26.91	3.3132	34.7	(1,-1,-1)
26.99	3.3041	51.9	(1,0,1)
27.51	3.2425	26.8	(0,1,1)
28.08	3.1778	4.0	(0,0,2)
29.96	2.9828	6.1	(1,1,0)
30.01	2.9781	99.2	(1,1,-2)
34.64	2.5892	10.4	(0,2,-1)
35.12	2.5554	26.5	(2,0,-1)
35.50	2.5290	29.5	(1,-1,2)
36.88	2.4371	20.7	(1,-1,-2)
37.05	2.4265	7.1	(2,-1,0)
37.19	2.4175	69.6	(0,2,-2)
37.22	2.4157	26.9	(1,-2,0)
37.57	2.3943	3.3	(2,-1,-1)
37.60	2.3924	100.0	(2,0,0)
37.82	2.3786	28.0	(0,2,0)

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Energy Properties

Formation Energy/atom

0.71598

eV/atom

Energy/atom

-3.80455

eV/atom

Energy above Hull

3.0976

eV/atom

Uncorrected Energy

-3.4616

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

1.3888

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2687

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.4523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9710

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.957

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8614

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuoik aaabwhxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818178

Reference Citation

The crystal structure and related material properties of LiCoPO4F were obtained from the Materials Project database (MP-ID: mp-818178, 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_LiCoPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18143700
_cell_length_b   5.24968331
_cell_length_c   7.19590888
_cell_angle_alpha   109.31529168
_cell_angle_beta   105.91333317
_cell_angle_gamma   99.36199535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoPO4F
_chemical_formula_sum   'Li2 Co2 P2 O8 F2'
_cell_volume   170.57623280
_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  0.53056700  0.17238300  0.20032100  1.0
  Li  Li1  1  0.46943300  0.82761700  0.79967900  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.93134100  0.60579000  0.75661600  1.0
  P  P5  1  0.06865900  0.39421000  0.24338400  1.0
  O  O6  1  0.54318500  0.67502200  0.08941500  1.0
  O  O7  1  0.96668100  0.98855200  0.34313500  1.0
  O  O8  1  0.03331900  0.01144800  0.65686500  1.0
  O  O9  1  0.83480400  0.37390200  0.40568100  1.0
  O  O10  1  0.45681500  0.32497800  0.91058500  1.0
  O  O11  1  0.16519600  0.62609800  0.59431900  1.0
  O  O12  1  0.01269500  0.54549800  0.11208700  1.0
  O  O13  1  0.98730500  0.45450200  0.88791300  1.0
  F  F14  1  0.60135100  0.78703000  0.27422700  1.0
  F  F15  1  0.39864900  0.21297000  0.72577300  1.0

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