LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-755245 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-755245

Elements

Sites

Density

3.8869

g/cm³

Volume

141.37

Å³

Cell a

4.9040

Cell b

4.9040

Cell c

6.2737

α Angle

90.00

β Angle

90.00

γ Angle

110.44

Space Group

Cmcm

Point Group

mmm

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
19.32	4.5951	45.1	(1,0,0)
22.07	4.0280	23.2	(1,-1,0)
24.01	3.7071	30.9	(1,0,1)
26.29	3.3895	17.0	(1,-1,1)
28.45	3.1369	3.3	(0,0,2)
32.00	2.7972	38.4	(1,1,0)
34.62	2.5907	100.0	(1,0,2)
36.30	2.4749	3.0	(1,-1,2)
37.14	2.4209	38.5	(2,-1,0)
43.34	2.0877	22.7	(1,1,2)
45.01	2.0140	11.3	(2,-2,0)
47.44	1.9165	5.2	(2,-1,2)
49.08	1.8560	2.9	(1,-1,3)
49.15	1.8535	26.5	(2,0,2)
50.22	1.8168	7.6	(2,1,0)
52.43	1.7451	2.0	(2,1,1)
54.12	1.6948	13.6	(2,-2,2)
56.29	1.6344	3.6	(3,-1,0)
58.31	1.5825	2.3	(2,-1,3)
58.34	1.5816	2.3	(3,-1,1)
58.73	1.5721	12.8	(2,1,2)
58.88	1.5684	10.9	(0,0,4)
59.73	1.5483	4.8	(3,-2,0)
60.44	1.5317	11.7	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.16522

eV/atom

Energy/atom

-6.62456

eV/atom

Energy above Hull

0.0703

eV/atom

Uncorrected Energy

-6.2320

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.2793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014130

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)

aaabzjyg aaadxsan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755245

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-755245, 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   4.90395103
_cell_length_b   4.90395103
_cell_length_c   6.27371200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   110.44416986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li2 Cu2 P2 O8'
_cell_volume   141.37168694
_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  0.67431600  0.32568400  0.75000000  1.0
  Li  Li1  1  0.32568400  0.67431600  0.25000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  P  P4  1  0.65251700  0.34748300  0.25000000  1.0
  P  P5  1  0.34748300  0.65251700  0.75000000  1.0
  O  O6  1  0.75962200  0.24037800  0.04649500  1.0
  O  O7  1  0.75962200  0.24037800  0.45350500  1.0
  O  O8  1  0.31050900  0.24264400  0.25000000  1.0
  O  O9  1  0.24264400  0.31050900  0.75000000  1.0
  O  O10  1  0.75735600  0.68949100  0.25000000  1.0
  O  O11  1  0.68949100  0.75735600  0.75000000  1.0
  O  O12  1  0.24037800  0.75962200  0.95350500  1.0
  O  O13  1  0.24037800  0.75962200  0.54649500  1.0

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