LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-758616 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-758616

Elements

Sites

Density

3.1424

g/cm³

Volume

349.73

Å³

Cell a

5.0595

Cell b

6.8358

Cell c

10.1121

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pna2_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
15.65	5.6632	60.5	(0,1,1)
17.54	5.0561	10.3	(0,0,2)
21.86	4.0667	71.5	(1,1,0)
21.86	4.0650	45.9	(0,1,2)
23.58	3.7730	100.0	(1,1,1)
24.90	3.5764	12.5	(1,0,2)
26.07	3.4179	7.2	(0,2,0)
28.16	3.1689	7.8	(1,1,2)
29.55	3.0231	46.3	(0,1,3)
31.60	2.8316	41.7	(0,2,2)
32.84	2.7272	1.4	(1,2,1)
35.49	2.5297	44.5	(2,0,0)
35.51	2.5280	29.5	(0,0,4)
36.36	2.4709	55.8	(1,2,2)
39.00	2.3098	11.4	(2,1,1)
39.85	2.2624	1.4	(2,0,2)
39.86	2.2614	14.0	(1,0,4)
40.59	2.2229	2.2	(0,3,1)
42.07	2.1478	1.6	(2,1,2)
42.09	2.1470	4.4	(1,1,4)
43.56	2.0776	2.9	(1,3,0)
44.52	2.0351	18.6	(1,3,1)
44.56	2.0334	6.8	(2,2,0)
44.58	2.0325	1.1	(0,2,4)

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Energy Properties

Formation Energy/atom

-2.17789

eV/atom

Energy/atom

-6.63724

eV/atom

Energy above Hull

0.0576

eV/atom

Uncorrected Energy

-6.2447

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.3193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9295

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwopo aaaeaodm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758616

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-758616, 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_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05945900
_cell_length_b   6.83575800
_cell_length_c   10.11209700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li4 Cu4 P4 O16'
_cell_volume   349.72927470
_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  0.24241900  0.01201100  0.64705200  1.0
  Li  Li1  1  0.74241900  0.51201100  0.85294800  1.0
  Li  Li2  1  0.24241900  0.48798900  0.14705200  1.0
  Li  Li3  1  0.74241900  0.98798900  0.35294800  1.0
  Cu  Cu4  1  0.24807200  0.50944600  0.66696200  1.0
  Cu  Cu5  1  0.74807200  0.00944600  0.83303800  1.0
  Cu  Cu6  1  0.24807200  0.99055400  0.16696200  1.0
  Cu  Cu7  1  0.74807200  0.49055400  0.33303800  1.0
  P  P8  1  0.75088400  0.26685100  0.59443800  1.0
  P  P9  1  0.25088400  0.76685100  0.90556200  1.0
  P  P10  1  0.75088400  0.23314900  0.09443800  1.0
  P  P11  1  0.25088400  0.73314900  0.40556200  1.0
  O  O12  1  0.19481300  0.74342500  0.55687800  1.0
  O  O13  1  0.05236800  0.26470300  0.62346500  1.0
  O  O14  1  0.62386200  0.07846800  0.65329400  1.0
  O  O15  1  0.63352700  0.45227100  0.66068900  1.0
  O  O16  1  0.13352700  0.95227100  0.83931100  1.0
  O  O17  1  0.12386200  0.57846800  0.84670600  1.0
  O  O18  1  0.55236800  0.76470300  0.87653500  1.0
  O  O19  1  0.69481300  0.24342500  0.94312200  1.0
  O  O20  1  0.19481300  0.75657500  0.05687800  1.0
  O  O21  1  0.05236800  0.23529700  0.12346500  1.0
  O  O22  1  0.62386200  0.42153200  0.15329400  1.0
  O  O23  1  0.63352700  0.04772900  0.16068900  1.0
  O  O24  1  0.13352700  0.54772900  0.33931100  1.0
  O  O25  1  0.12386200  0.92153200  0.34670600  1.0
  O  O26  1  0.55236800  0.73529700  0.37653500  1.0
  O  O27  1  0.69481300  0.25657500  0.44312200  1.0

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