LiCuPO4

High-Entropy Materials HEA

MP-ID: mp-758750 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LiCuPO4

MP-ID

mp-758750

Elements

Sites

Density

3.7975

g/cm³

Volume

144.70

Å³

Cell a

5.0664

Cell b

5.0664

Cell c

6.1074

α Angle

90.00

β Angle

90.00

γ Angle

112.62

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
18.98	4.6765	100.0	(1,0,0)
21.07	4.2156	41.8	(1,-1,0)
23.97	3.7130	38.0	(1,0,1)
29.25	3.0537	74.5	(0,0,2)
31.84	2.8101	66.3	(1,1,0)
35.10	2.5569	55.8	(1,0,2)
35.72	2.5136	69.0	(2,-1,0)
38.50	2.3382	82.6	(2,0,0)
38.74	2.3245	18.9	(2,-1,1)
41.35	2.1837	8.5	(2,0,1)
42.91	2.1078	3.0	(2,-2,0)
43.78	2.0678	7.1	(1,1,2)
45.53	1.9925	25.9	(2,-2,1)
46.81	1.9407	45.2	(2,-1,2)
48.79	1.8666	27.7	(1,0,3)
49.07	1.8565	24.5	(2,0,2)
49.86	1.8288	2.2	(2,1,0)
52.21	1.7520	6.7	(2,1,1)
52.77	1.7347	2.7	(2,-2,2)
56.63	1.6254	8.1	(3,-1,1)
57.02	1.6151	5.5	(3,-2,0)
58.33	1.5820	17.7	(2,-1,3)
58.86	1.5690	5.1	(2,1,2)
59.28	1.5588	20.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.13675

eV/atom

Energy/atom

-6.59610

eV/atom

Energy above Hull

0.0987

eV/atom

Uncorrected Energy

-6.2035

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

1.2055

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013830

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 (1)

aaadxfny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758750

Reference Citation

The crystal structure and related material properties of LiCuPO4 were obtained from the Materials Project database (MP-ID: mp-758750, 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   5.06635314
_cell_length_b   5.06635314
_cell_length_c   6.10740300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   112.62440671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuPO4
_chemical_formula_sum   'Li2 Cu2 P2 O8'
_cell_volume   144.70083652
_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  0.50000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.81117800  0.18882200  0.25000000  1.0
  Cu  Cu3  1  0.18882200  0.81117800  0.75000000  1.0
  P  P4  1  0.86425700  0.13574300  0.75000000  1.0
  P  P5  1  0.13574300  0.86425700  0.25000000  1.0
  O  O6  1  0.24910700  0.19731700  0.25000000  1.0
  O  O7  1  0.19731700  0.24910700  0.75000000  1.0
  O  O8  1  0.75258900  0.24741100  0.54815700  1.0
  O  O9  1  0.75258900  0.24741100  0.95184300  1.0
  O  O10  1  0.24741100  0.75258900  0.04815700  1.0
  O  O11  1  0.24741100  0.75258900  0.45184300  1.0
  O  O12  1  0.80268300  0.75089300  0.25000000  1.0
  O  O13  1  0.75089300  0.80268300  0.75000000  1.0

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