LiCuPO4F

High-Entropy Materials HEA

MP-ID: mp-939375 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiCuPO4F

MP-ID

mp-939375

Elements

Sites

Density

3.4489

g/cm³

Volume

177.62

Å³

Cell a

5.2521

Cell b

5.2274

Cell c

7.2727

α Angle

108.91

β Angle

104.39

γ Angle

98.01

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
13.55	6.5333	2.5	(0,0,1)
17.96	4.9386	32.3	(1,0,0)
18.39	4.8242	52.9	(0,1,-1)
18.48	4.8009	35.8	(0,1,0)
18.82	4.7144	91.1	(1,0,-1)
22.52	3.9483	100.0	(1,-1,0)
25.69	3.4676	1.1	(1,-1,1)
25.80	3.4532	87.5	(1,0,1)
25.94	3.4345	18.0	(1,1,-1)
26.65	3.3444	2.7	(0,1,-2)
26.84	3.3212	22.1	(0,1,1)
27.04	3.2971	19.0	(1,-1,-1)
27.30	3.2667	3.2	(0,0,2)
27.62	3.2301	10.6	(1,0,-2)
28.88	3.0916	98.6	(1,1,0)
29.87	2.9910	3.8	(1,1,-2)
34.57	2.5945	9.8	(2,0,-1)
34.63	2.5903	32.3	(1,-1,2)
34.66	2.5882	11.0	(0,2,-1)
36.38	2.4693	15.2	(2,0,0)
36.69	2.4494	10.5	(1,-1,-2)
36.98	2.4308	30.9	(1,-2,1)
37.28	2.4121	37.8	(0,2,-2)
37.47	2.4004	29.8	(0,2,0)

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Energy Properties

Formation Energy/atom

2.56332

eV/atom

Energy/atom

-1.57793

eV/atom

Energy above Hull

4.7699

eV/atom

Uncorrected Energy

-1.1767

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.3847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0291

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005790

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

0.4485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.002%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9685

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.715

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8614

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacblpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-939375

Reference Citation

The crystal structure and related material properties of LiCuPO4F were obtained from the Materials Project database (MP-ID: mp-939375, 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_LiCuPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25208700
_cell_length_b   5.22744458
_cell_length_c   7.27267877
_cell_angle_alpha   108.90907222
_cell_angle_beta   104.39257674
_cell_angle_gamma   98.00861485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4F
_chemical_formula_sum   'Li2 Cu2 P2 O8 F2'
_cell_volume   177.62226739
_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  0.92159200  0.18286600  0.19332200  1.0
  Li  Li1  1  0.07840800  0.81713400  0.80667800  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.45228900  0.59890600  0.75867600  1.0
  P  P5  1  0.54771100  0.40109400  0.24132400  1.0
  O  O6  1  0.70528800  0.66168200  0.08316600  1.0
  O  O7  1  0.64298400  0.98592800  0.34557000  1.0
  O  O8  1  0.35701600  0.01407200  0.65443000  1.0
  O  O9  1  0.64581800  0.39563300  0.39607200  1.0
  O  O10  1  0.29471200  0.33831800  0.91683400  1.0
  O  O11  1  0.35418200  0.60436700  0.60392800  1.0
  O  O12  1  0.23761700  0.52647200  0.12961800  1.0
  O  O13  1  0.76238300  0.47352800  0.87038200  1.0
  F  F14  1  0.11141400  0.81561300  0.25087200  1.0
  F  F15  1  0.88858600  0.18438700  0.74912800  1.0

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