Li4Cu3Ni(PO4)4

High-Entropy Materials HEA

MP-ID: mp-757757 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Cu3Ni(PO4)4

MP-ID

mp-757757

Elements

Sites

Density

3.8053

g/cm³

Volume

286.69

Å³

Cell a

4.7373

Cell b

9.9662

Cell c

6.0730

α Angle

90.00

β Angle

90.00

γ Angle

89.08

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
17.80	4.9825	60.7	(0,2,0)
20.63	4.3049	49.0	(1,1,0)
20.89	4.2516	36.1	(1,-1,0)
23.09	3.8520	12.0	(0,2,1)
23.82	3.7350	1.4	(1,0,1)
25.36	3.5121	66.2	(1,1,1)
25.58	3.4829	70.5	(1,-1,1)
25.74	3.4609	9.7	(1,2,0)
26.17	3.4057	8.6	(1,-2,0)
29.42	3.0365	100.0	(0,0,2)
29.71	3.0069	13.5	(1,2,1)
30.08	2.9705	11.2	(1,-2,1)
32.68	2.7404	23.4	(1,3,0)
33.19	2.6993	18.0	(1,-3,0)
34.59	2.5929	8.5	(0,2,2)
35.95	2.4979	62.9	(1,3,1)
36.20	2.4813	25.2	(1,1,2)
36.36	2.4710	18.9	(1,-1,2)
36.43	2.4666	64.1	(1,-3,1)
37.99	2.3684	2.4	(2,0,0)
38.95	2.3126	13.9	(2,1,0)
39.08	2.3049	28.7	(0,4,1)
39.24	2.2959	12.9	(2,-1,0)
39.48	2.2825	6.4	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.22524

eV/atom

Energy/atom

-6.74463

eV/atom

Energy above Hull

0.0426

eV/atom

Uncorrected Energy

-6.2613

eV/atom

Volume/atom

10.24

Å³

c/a Ratio

1.2820

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0008

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010470

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

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2601

J/mol·K

Ω Parameter

0.3445

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9292

smaller = more stable mixing

VEC

4.679

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywdy aaaefuyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757757

Reference Citation

The crystal structure and related material properties of Li4Cu3Ni(PO4)4 were obtained from the Materials Project database (MP-ID: mp-757757, 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_Li4Cu3Ni(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73731941
_cell_length_b   9.96623351
_cell_length_c   6.07298800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.07857057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3Ni(PO4)4
_chemical_formula_sum   'Li4 Cu3 Ni1 P4 O16'
_cell_volume   286.68831074
_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  0.99750200  0.99773900  0.99992200  1.0
  Li  Li1  1  0.99750200  0.99773900  0.50007800  1.0
  Li  Li2  1  0.50079000  0.50037200  0.49739300  1.0
  Li  Li3  1  0.50079000  0.50037200  0.00260700  1.0
  Cu  Cu4  1  0.04968700  0.71320500  0.75000000  1.0
  Cu  Cu5  1  0.44991800  0.21688100  0.75000000  1.0
  Cu  Cu6  1  0.54773400  0.78456800  0.25000000  1.0
  Ni  Ni7  1  0.97885800  0.27796600  0.25000000  1.0
  P  P8  1  0.08161700  0.59628500  0.25000000  1.0
  P  P9  1  0.42021600  0.09423400  0.25000000  1.0
  P  P10  1  0.57604100  0.90490200  0.75000000  1.0
  P  P11  1  0.91866300  0.40325500  0.75000000  1.0
  O  O12  1  0.19867300  0.44983300  0.25000000  1.0
  O  O13  1  0.21804200  0.66522400  0.04615200  1.0
  O  O14  1  0.21804200  0.66522400  0.45384800  1.0
  O  O15  1  0.24615700  0.39461400  0.75000000  1.0
  O  O16  1  0.25114100  0.89748700  0.75000000  1.0
  O  O17  1  0.27336100  0.16525200  0.04899300  1.0
  O  O18  1  0.27336100  0.16525200  0.45100700  1.0
  O  O19  1  0.30772700  0.94790700  0.25000000  1.0
  O  O20  1  0.68235900  0.05333400  0.75000000  1.0
  O  O21  1  0.71796500  0.83792100  0.54569300  1.0
  O  O22  1  0.71796500  0.83792100  0.95430700  1.0
  O  O23  1  0.74248600  0.09984400  0.25000000  1.0
  O  O24  1  0.75541400  0.60466800  0.25000000  1.0
  O  O25  1  0.78340400  0.33775600  0.54338000  1.0
  O  O26  1  0.78340400  0.33775600  0.95662000  1.0
  O  O27  1  0.81118400  0.55248700  0.75000000  1.0

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