LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-769272 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-769272

Elements

Sites

Density

2.8193

g/cm³

Volume

389.81

Å³

Cell a

4.8786

Cell b

4.8786

Cell c

16.3852

α Angle

89.80

β Angle

89.80

γ Angle

91.63

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
10.80	8.1925	100.0	(0,0,2)
18.19	4.8766	10.6	(1,0,0)
18.97	4.6785	24.0	(1,0,1)
19.01	4.6695	3.5	(1,0,-1)
21.70	4.0962	1.2	(0,0,4)
24.43	3.6440	1.9	(1,0,3)
24.51	3.6312	2.3	(1,0,-3)
26.05	3.4212	6.2	(1,-1,1)
26.21	3.4003	2.7	(1,1,0)
27.73	3.2173	5.3	(1,-1,2)
28.37	3.1460	11.9	(1,1,2)
28.47	3.1351	6.9	(1,1,-2)
28.51	3.1311	1.3	(1,0,-4)
30.34	2.9458	13.5	(1,-1,3)
32.80	2.7308	1.2	(0,0,6)
32.99	2.7155	2.7	(1,0,-5)
33.69	2.6602	2.4	(1,-1,4)
34.19	2.6227	16.2	(1,1,4)
34.36	2.6100	8.1	(1,1,-4)
36.86	2.4383	2.5	(2,0,0)
37.26	2.4130	14.3	(2,0,1)
37.30	2.4105	1.6	(2,0,-1)
37.61	2.3916	4.1	(1,-1,5)
38.48	2.3393	2.8	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.18070

eV/atom

Energy/atom

-6.64005

eV/atom

Energy above Hull

0.0548

eV/atom

Uncorrected Energy

-6.2475

eV/atom

Volume/atom

13.92

Å³

c/a Ratio

3.3586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010260

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)

aaabzgsr aaaeapuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769272

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-769272, 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_LiCuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87858772
_cell_length_b   4.87858772
_cell_length_c   16.38515714
_cell_angle_alpha   89.80311366
_cell_angle_beta   89.80311366
_cell_angle_gamma   91.62758734
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li4 Cu4 P4 O16'
_cell_volume   389.81479577
_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  0.38874100  0.83740700  0.93738300  1.0
  Li  Li1  1  0.16259300  0.61125900  0.56261700  1.0
  Li  Li2  1  0.83740700  0.38874100  0.43738300  1.0
  Li  Li3  1  0.61125900  0.16259300  0.06261700  1.0
  Cu  Cu4  1  0.66497700  0.83430100  0.75029600  1.0
  Cu  Cu5  1  0.83430100  0.66497700  0.25029600  1.0
  Cu  Cu6  1  0.16569900  0.33502300  0.74970400  1.0
  Cu  Cu7  1  0.33502300  0.16569900  0.24970400  1.0
  P  P8  1  0.68888600  0.35442900  0.63571600  1.0
  P  P9  1  0.64557100  0.31111400  0.86428400  1.0
  P  P10  1  0.35442900  0.68888600  0.13571600  1.0
  P  P11  1  0.31111400  0.64557100  0.36428400  1.0
  O  O12  1  0.86565100  0.53440500  0.69983700  1.0
  O  O13  1  0.53440500  0.86565100  0.19983700  1.0
  O  O14  1  0.95067700  0.25453300  0.84714600  1.0
  O  O15  1  0.56815800  0.61683300  0.85029800  1.0
  O  O16  1  0.78513200  0.43637900  0.55103500  1.0
  O  O17  1  0.25453300  0.95067700  0.34714600  1.0
  O  O18  1  0.61683300  0.56815800  0.35029800  1.0
  O  O19  1  0.43637900  0.78513200  0.05103500  1.0
  O  O20  1  0.56362100  0.21486800  0.94896500  1.0
  O  O21  1  0.38316700  0.43184200  0.64970200  1.0
  O  O22  1  0.74546700  0.04932300  0.65285400  1.0
  O  O23  1  0.21486800  0.56362100  0.44896500  1.0
  O  O24  1  0.43184200  0.38316700  0.14970200  1.0
  O  O25  1  0.04932300  0.74546700  0.15285400  1.0
  O  O26  1  0.46559500  0.13434900  0.80016300  1.0
  O  O27  1  0.13434900  0.46559500  0.30016300  1.0

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