LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-673128 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-673128

Elements

Sites

Density

3.2127

g/cm³

Volume

342.08

Å³

Cell a

5.2107

Cell b

6.2490

Cell c

10.5062

α Angle

89.83

β Angle

89.40

γ Angle

89.84

Space Group

Point Group

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
8.42	10.5056	100.0	(0,0,1)
14.17	6.2490	36.2	(0,1,0)
16.88	5.2528	98.1	(0,0,2)
17.02	5.2104	1.5	(1,0,0)
18.93	4.6873	10.9	(1,0,1)
19.09	4.6486	29.3	(1,0,-1)
22.07	4.0269	8.6	(0,1,2)
22.14	4.0150	5.8	(0,1,-2)
22.24	3.9965	3.1	(1,-1,0)
23.69	3.7565	4.9	(1,1,1)
23.77	3.7429	3.7	(1,-1,1)
23.84	3.7317	3.0	(1,1,-1)
23.87	3.7279	2.8	(1,-1,-1)
23.93	3.7186	38.7	(1,0,2)
24.18	3.6801	20.4	(1,0,-2)
25.44	3.5019	9.2	(0,0,3)
27.87	3.2013	10.7	(1,1,2)
27.97	3.1899	8.2	(1,-1,2)
28.14	3.1714	9.2	(1,-1,-2)
28.14	3.1708	8.2	(1,1,-2)
28.57	3.1245	7.6	(0,2,0)
29.81	2.9973	5.4	(0,2,1)
29.86	2.9924	8.0	(0,2,-1)
30.61	2.9205	12.7	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.09577

eV/atom

Energy/atom

-6.55512

eV/atom

Energy above Hull

0.1397

eV/atom

Uncorrected Energy

-6.1626

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

2.0163

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7827

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008130

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)

aaacbwad aaaeavyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673128

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-673128, 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   5.21071200
_cell_length_b   6.24903531
_cell_length_c   10.50617187
_cell_angle_alpha   89.82522210
_cell_angle_beta   89.40374331
_cell_angle_gamma   89.84350775
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li4 Cu4 P4 O16'
_cell_volume   342.07979988
_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  0.80519000  0.02454600  0.33033500  1.0
  Li  Li1  1  0.33316300  0.48128400  0.16781900  1.0
  Li  Li2  1  0.17693900  0.01257500  0.65709000  1.0
  Li  Li3  1  0.80578300  0.47815900  0.33487200  1.0
  Cu  Cu4  1  0.27504600  0.74817600  0.91883300  1.0
  Cu  Cu5  1  0.71313100  0.00492000  0.83614600  1.0
  Cu  Cu6  1  0.68902700  0.47948400  0.82447300  1.0
  Cu  Cu7  1  0.20484800  0.75125500  0.41246900  1.0
  P  P8  1  0.31635200  0.24966300  0.42292500  1.0
  P  P9  1  0.81125000  0.75089900  0.09535600  1.0
  P  P10  1  0.19348100  0.25295300  0.92400200  1.0
  P  P11  1  0.68347700  0.75143700  0.58335500  1.0
  O  O12  1  0.75999700  0.54317400  0.65422100  1.0
  O  O13  1  0.11232500  0.72952100  0.08165300  1.0
  O  O14  1  0.19858100  0.45402600  0.35007400  1.0
  O  O15  1  0.23632400  0.25483000  0.56146300  1.0
  O  O16  1  0.38733700  0.77568800  0.57865300  1.0
  O  O17  1  0.89194700  0.25457100  0.90389600  1.0
  O  O18  1  0.80077400  0.94063900  0.66158400  1.0
  O  O19  1  0.29965500  0.45793200  0.84946200  1.0
  O  O20  1  0.19137400  0.04492900  0.35789400  1.0
  O  O21  1  0.27239200  0.25030600  0.05955900  1.0
  O  O22  1  0.69929800  0.55255600  0.15997100  1.0
  O  O23  1  0.29128600  0.04908600  0.84668300  1.0
  O  O24  1  0.79734900  0.74915500  0.44595600  1.0
  O  O25  1  0.71001800  0.75183400  0.94739000  1.0
  O  O26  1  0.73871600  0.95895700  0.15842400  1.0
  O  O27  1  0.60580000  0.24962400  0.39761300  1.0

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