Li4Cu7(PO4)6

High-Entropy Materials HEA

MP-ID: mp-761936 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cu7(PO4)6

MP-ID

mp-761936

Elements

Sites

Density

3.7032

g/cm³

Volume

467.43

Å³

Cell a

8.9064

Cell b

8.9064

Cell c

6.2543

α Angle

80.93

β Angle

80.93

γ Angle

103.09

Space Group

Point Group

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
10.41	8.4977	7.1	(1,0,0)
12.69	6.9748	26.5	(1,-1,0)
14.64	6.0499	100.0	(0,0,1)
16.19	5.4761	5.8	(1,0,1)
16.55	5.3577	2.1	(1,1,0)
19.42	4.5702	9.8	(1,-1,1)
19.65	4.5179	1.9	(1,0,-1)
20.82	4.2656	12.0	(2,-1,0)
20.91	4.2488	5.1	(2,0,0)
23.03	3.8613	2.9	(2,0,1)
24.29	3.6647	38.0	(2,-1,1)
24.84	3.5851	2.7	(1,1,-1)
25.75	3.4602	3.0	(2,1,0)
26.34	3.3830	3.9	(2,1,1)
26.76	3.3314	2.1	(2,-1,-1)
27.98	3.1885	2.1	(2,0,-1)
29.28	3.0501	7.3	(1,0,2)
29.53	3.0250	1.6	(0,0,2)
30.02	2.9770	1.1	(1,1,2)
30.59	2.9228	1.9	(3,-1,0)
31.59	2.8326	77.1	(3,0,0)
32.08	2.7898	4.3	(3,0,1)
32.12	2.7871	3.4	(3,-1,1)
32.26	2.7752	17.6	(1,-1,2)

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Energy Properties

Formation Energy/atom

-2.01984

eV/atom

Energy/atom

-6.59482

eV/atom

Energy above Hull

0.0987

eV/atom

Uncorrected Energy

-6.1927

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

0.7022

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.146

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1236

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3413

J/mol·K

Ω Parameter

0.4299

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8681

smaller = more stable mixing

VEC

5.049

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8105

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxyzc aaadzihc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761936

Reference Citation

The crystal structure and related material properties of Li4Cu7(PO4)6 were obtained from the Materials Project database (MP-ID: mp-761936, 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_Li4Cu7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90643923
_cell_length_b   8.90643923
_cell_length_c   6.25427756
_cell_angle_alpha   80.92774382
_cell_angle_beta   80.92774382
_cell_angle_gamma   103.09423308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu7(PO4)6
_chemical_formula_sum   'Li4 Cu7 P6 O24'
_cell_volume   467.42733614
_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  0.72991600  0.72991600  0.52752300  1.0
  Li  Li1  1  0.54105300  0.28721000  0.53119900  1.0
  Li  Li2  1  0.28721000  0.54105300  0.53119900  1.0
  Li  Li3  1  0.05598200  0.05598200  0.51308000  1.0
  Cu  Cu4  1  0.98527600  0.36011500  0.18148700  1.0
  Cu  Cu5  1  0.36011500  0.98527600  0.18148700  1.0
  Cu  Cu6  1  0.62594800  0.37571100  0.99792500  1.0
  Cu  Cu7  1  0.37571100  0.62594800  0.99792500  1.0
  Cu  Cu8  1  0.00737500  0.00737500  0.00069800  1.0
  Cu  Cu9  1  0.65038100  0.00691500  0.81659400  1.0
  Cu  Cu10  1  0.00691500  0.65038100  0.81659400  1.0
  P  P11  1  0.28519600  0.90436200  0.71176600  1.0
  P  P12  1  0.90436200  0.28519600  0.71176600  1.0
  P  P13  1  0.67162800  0.67162800  0.07167800  1.0
  P  P14  1  0.32086800  0.32086800  0.92320600  1.0
  P  P15  1  0.71518500  0.08530700  0.29172700  1.0
  P  P16  1  0.08530700  0.71518500  0.29172700  1.0
  O  O17  1  0.58949700  0.76700900  0.91163200  1.0
  O  O18  1  0.76700900  0.58949700  0.91163200  1.0
  O  O19  1  0.76911500  0.76911500  0.19940800  1.0
  O  O20  1  0.97542900  0.38867000  0.86665100  1.0
  O  O21  1  0.38867000  0.97542900  0.86665100  1.0
  O  O22  1  0.10380300  0.90142500  0.77202100  1.0
  O  O23  1  0.90142500  0.10380300  0.77202100  1.0
  O  O24  1  0.72570600  0.28204000  0.73319700  1.0
  O  O25  1  0.28204000  0.72570600  0.73319700  1.0
  O  O26  1  0.53408500  0.53408500  0.21574600  1.0
  O  O27  1  0.43974300  0.43974300  0.72724700  1.0
  O  O28  1  0.11010900  0.90023900  0.21725400  1.0
  O  O29  1  0.90023900  0.11010900  0.21725400  1.0
  O  O30  1  0.69561800  0.25329100  0.29502100  1.0
  O  O31  1  0.25329100  0.69561800  0.29502100  1.0
  O  O32  1  0.66489000  0.96929400  0.51703200  1.0
  O  O33  1  0.96929400  0.66489000  0.51703200  1.0
  O  O34  1  0.20526600  0.20526600  0.83685700  1.0
  O  O35  1  0.61484900  0.01348100  0.13258500  1.0
  O  O36  1  0.01348100  0.61484900  0.13258500  1.0
  O  O37  1  0.41687500  0.23535800  0.07087300  1.0
  O  O38  1  0.23535800  0.41687500  0.07087300  1.0
  O  O39  1  0.01278900  0.34798500  0.48247700  1.0
  O  O40  1  0.34798500  0.01278900  0.48247700  1.0

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