Li4Cu7(PO4)6

High-Entropy Materials HEA

MP-ID: mp-762050 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cu7(PO4)6

MP-ID

mp-762050

Elements

Sites

Density

3.7479

g/cm³

Volume

461.85

Å³

Cell a

8.8699

Cell b

8.8699

Cell c

6.3040

α Angle

81.31

β Angle

81.31

γ Angle

105.87

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
10.59	8.3556	11.4	(1,0,0)
12.51	7.0777	49.5	(1,-1,0)
14.51	6.1029	100.0	(0,0,1)
16.16	5.4849	2.8	(1,0,1)
17.13	5.1757	1.1	(1,1,0)
19.20	4.6219	5.0	(1,-1,1)
20.69	4.2934	5.1	(2,-1,0)
21.27	4.1778	2.3	(2,0,0)
24.07	3.6970	65.9	(2,-1,1)
25.20	3.5346	1.0	(1,1,-1)
26.59	3.3523	1.4	(2,1,0)
27.05	3.2963	5.6	(2,1,1)
29.05	3.0736	6.4	(1,0,2)
31.94	2.8021	14.9	(1,-1,2)
32.04	2.7933	1.6	(3,-1,1)
32.14	2.7852	94.5	(3,0,0)
32.53	2.7528	6.3	(3,0,1)
32.65	2.7425	2.7	(2,0,2)
32.80	2.7308	4.6	(3,-2,0)
33.23	2.6960	1.3	(1,0,-2)
34.07	2.6312	15.0	(2,2,1)
34.24	2.6191	65.7	(2,-1,2)
34.66	2.5878	1.1	(2,2,0)
35.10	2.5564	1.5	(3,-2,1)

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Energy Properties

Formation Energy/atom

-2.02417

eV/atom

Energy/atom

-6.59914

eV/atom

Energy above Hull

0.0944

eV/atom

Uncorrected Energy

-6.1970

eV/atom

Volume/atom

11.26

Å³

c/a Ratio

0.7107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015150

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 (3)

aaabxyyg aaadrsmc aaadzjrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762050

Reference Citation

The crystal structure and related material properties of Li4Cu7(PO4)6 were obtained from the Materials Project database (MP-ID: mp-762050, 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_Li4Cu7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86989623
_cell_length_b   8.86989623
_cell_length_c   6.30400770
_cell_angle_alpha   81.31376216
_cell_angle_beta   81.31376216
_cell_angle_gamma   105.86771228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu7(PO4)6
_chemical_formula_sum   'Li4 Cu7 P6 O24'
_cell_volume   461.85122177
_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  0.98847100  0.98847100  0.49678100  1.0
  Li  Li1  1  0.63430100  0.63430100  0.58790700  1.0
  Li  Li2  1  0.31878000  0.53781000  0.49489100  1.0
  Li  Li3  1  0.53781000  0.31878000  0.49489100  1.0
  Cu  Cu4  1  0.35542500  0.99532900  0.18573700  1.0
  Cu  Cu5  1  0.99532900  0.35542500  0.18573700  1.0
  Cu  Cu6  1  0.99603100  0.99603100  0.00073400  1.0
  Cu  Cu7  1  0.65279500  0.34178500  0.00181500  1.0
  Cu  Cu8  1  0.34178500  0.65279500  0.00181500  1.0
  Cu  Cu9  1  0.63955100  0.99816800  0.82044200  1.0
  Cu  Cu10  1  0.99816800  0.63955100  0.82044200  1.0
  P  P11  1  0.28897300  0.90548600  0.70128000  1.0
  P  P12  1  0.90548600  0.28897300  0.70128000  1.0
  P  P13  1  0.67496600  0.67496600  0.08353500  1.0
  P  P14  1  0.31639200  0.31639200  0.92448600  1.0
  P  P15  1  0.70638100  0.08160800  0.30331700  1.0
  P  P16  1  0.08160800  0.70638100  0.30331700  1.0
  O  O17  1  0.64983200  0.96055900  0.52263200  1.0
  O  O18  1  0.96055900  0.64983200  0.52263200  1.0
  O  O19  1  0.97230400  0.38627000  0.87270100  1.0
  O  O20  1  0.38627000  0.97230400  0.87270100  1.0
  O  O21  1  0.80778600  0.80778600  0.13388200  1.0
  O  O22  1  0.57499100  0.74675500  0.93055800  1.0
  O  O23  1  0.74675500  0.57499100  0.93055800  1.0
  O  O24  1  0.88304300  0.10236100  0.76201900  1.0
  O  O25  1  0.10236100  0.88304300  0.76201900  1.0
  O  O26  1  0.30042900  0.73215400  0.70632200  1.0
  O  O27  1  0.73215400  0.30042900  0.70632200  1.0
  O  O28  1  0.56781900  0.56781900  0.29807300  1.0
  O  O29  1  0.42303400  0.42303400  0.70707500  1.0
  O  O30  1  0.68856000  0.25187500  0.30261600  1.0
  O  O31  1  0.25187500  0.68856000  0.30261600  1.0
  O  O32  1  0.89375500  0.11140200  0.23656700  1.0
  O  O33  1  0.11140200  0.89375500  0.23656700  1.0
  O  O34  1  0.18317900  0.18317900  0.87814700  1.0
  O  O35  1  0.60761000  0.01452500  0.13448100  1.0
  O  O36  1  0.01452500  0.60761000  0.13448100  1.0
  O  O37  1  0.24511400  0.42157100  0.06589600  1.0
  O  O38  1  0.42157100  0.24511400  0.06589600  1.0
  O  O39  1  0.35668000  0.02721200  0.48381800  1.0
  O  O40  1  0.02721200  0.35668000  0.48381800  1.0

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