Li3Cu3(PO4)2

High-Entropy Materials HEA

MP-ID: mp-755447 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Cu3(PO4)2

MP-ID

mp-755447

Elements

Sites

Density

3.8610

g/cm³

Volume

172.63

Å³

Cell a

5.1157

Cell b

5.4056

Cell c

6.2429

α Angle

90.15

β Angle

90.08

γ Angle

90.32

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
14.19	6.2429	42.9	(0,0,1)
16.40	5.4055	21.2	(0,1,0)
17.33	5.1156	23.6	(1,0,0)
21.72	4.0918	27.3	(0,1,-1)
21.78	4.0812	55.9	(0,1,1)
22.45	3.9594	50.1	(1,0,-1)
22.48	3.9542	53.1	(1,0,1)
23.88	3.7261	3.2	(1,-1,0)
24.02	3.7051	3.6	(1,1,0)
27.87	3.2007	23.5	(1,-1,1)
27.97	3.1901	30.1	(1,1,-1)
33.10	2.7062	47.4	(0,1,-2)
33.15	2.7028	60.9	(0,2,0)
33.18	2.7000	56.5	(0,1,2)
33.61	2.6662	4.9	(1,0,-2)
33.66	2.6630	5.3	(1,0,2)
35.08	2.5578	100.0	(2,0,0)
36.18	2.4827	5.4	(0,2,-1)
36.25	2.4779	29.5	(0,2,1)
37.55	2.3953	35.5	(1,-2,0)
37.57	2.3938	33.6	(1,-1,2)
37.61	2.3918	31.3	(1,-1,-2)
37.63	2.3905	39.3	(1,1,-2)
37.73	2.3842	23.9	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.06547

eV/atom

Energy/atom

-6.34290

eV/atom

Energy above Hull

0.0921

eV/atom

Uncorrected Energy

-5.9994

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.2203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2342

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2615

J/mol·K

Ω Parameter

0.3521

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9764

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.854

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8903

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadxuzh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755447

Reference Citation

The crystal structure and related material properties of Li3Cu3(PO4)2 were obtained from the Materials Project database (MP-ID: mp-755447, 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_Li3Cu3(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11569400
_cell_length_b   5.40563723
_cell_length_c   6.24287312
_cell_angle_alpha   90.15041485
_cell_angle_beta   90.07596459
_cell_angle_gamma   90.32362907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu3(PO4)2
_chemical_formula_sum   'Li3 Cu3 P2 O8'
_cell_volume   172.63432451
_cell_formula_units_Z   1
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  0.49370000  0.15464100  0.00007300  1.0
  Li  Li1  1  0.99601400  0.32688300  0.75174500  1.0
  Li  Li2  1  0.49315600  0.67410500  0.25403300  1.0
  Cu  Cu3  1  0.49288000  0.66399800  0.73937000  1.0
  Cu  Cu4  1  0.99390600  0.81735200  0.50023500  1.0
  Cu  Cu5  1  0.00545700  0.33204400  0.25084300  1.0
  P  P6  1  0.99873400  0.83085700  0.00046000  1.0
  P  P7  1  0.49809200  0.18051000  0.50049800  1.0
  O  O8  1  0.88926000  0.09884600  0.98786100  1.0
  O  O9  1  0.30173700  0.83088200  0.01149400  1.0
  O  O10  1  0.90585800  0.67922300  0.79955300  1.0
  O  O11  1  0.38217700  0.29899900  0.70862200  1.0
  O  O12  1  0.80092900  0.18957200  0.51221100  1.0
  O  O13  1  0.40447300  0.90471000  0.48778800  1.0
  O  O14  1  0.40736200  0.31814200  0.29360300  1.0
  O  O15  1  0.87885700  0.69923600  0.20161200  1.0

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