Li2CuNi(PO4)2

High-Entropy Materials HEA

MP-ID: mp-767151 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Li2CuNi(PO4)2

MP-ID

mp-767151

Elements

Sites

Density

3.7671

g/cm³

Volume

287.46

Å³

Cell a

10.0440

Cell b

6.0366

Cell c

4.7428

α Angle

89.98

β Angle

91.55

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
17.67	5.0202	63.2	(2,0,0)
20.50	4.3325	55.2	(1,0,-1)
20.94	4.2431	29.3	(1,0,1)
23.04	3.8599	8.3	(2,-1,0)
23.04	3.8598	8.4	(2,1,0)
23.86	3.7294	2.2	(0,1,1)
23.87	3.7278	2.2	(0,1,-1)
25.30	3.5205	33.6	(1,-1,-1)
25.31	3.5191	33.7	(1,1,-1)
25.49	3.4943	8.8	(2,0,-1)
25.66	3.4720	38.1	(1,1,1)
25.67	3.4708	38.1	(1,-1,1)
26.20	3.4013	6.4	(2,0,1)
29.53	3.0246	5.4	(2,-1,-1)
29.54	3.0237	5.3	(2,1,-1)
29.60	3.0183	100.0	(0,2,0)
30.15	2.9637	3.5	(2,1,1)
30.16	2.9630	3.4	(2,-1,1)
32.32	2.7696	24.9	(3,0,-1)
33.18	2.7000	14.1	(3,0,1)
34.68	2.5868	4.0	(2,-2,0)
34.68	2.5867	4.0	(2,2,0)
35.66	2.5176	35.1	(3,-1,-1)
35.67	2.5171	35.2	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.27080

eV/atom

Energy/atom

-6.85021

eV/atom

Energy above Hull

0.0295

eV/atom

Uncorrected Energy

-6.2761

eV/atom

Volume/atom

10.27

Å³

c/a Ratio

0.4722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9981

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006950

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

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

0.3513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.285%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9289

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.730

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfcp aaadqpyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767151

Reference Citation

The crystal structure and related material properties of Li2CuNi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-767151, 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_Li2CuNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04400117
_cell_length_b   6.03663114
_cell_length_c   4.74276584
_cell_angle_alpha   89.97542331
_cell_angle_beta   91.54762336
_cell_angle_gamma   90.00285604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuNi(PO4)2
_chemical_formula_sum   'Li4 Cu2 Ni2 P4 O16'
_cell_volume   287.45812413
_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  0.00002900  0.00002800  0.00002800  1.0
  Li  Li1  1  0.00002600  0.49997800  0.00001200  1.0
  Li  Li2  1  0.49999300  0.00001400  0.50000000  1.0
  Li  Li3  1  0.49996700  0.50001100  0.50003900  1.0
  Cu  Cu4  1  0.28112700  0.24954700  0.95514200  1.0
  Cu  Cu5  1  0.71898300  0.75022400  0.04446700  1.0
  Ni  Ni6  1  0.22158800  0.74998600  0.48327400  1.0
  Ni  Ni7  1  0.77838600  0.25002400  0.51670900  1.0
  P  P8  1  0.09663100  0.24994000  0.41654900  1.0
  P  P9  1  0.40713200  0.75004600  0.92494100  1.0
  P  P10  1  0.59289200  0.25002800  0.07508100  1.0
  P  P11  1  0.90334500  0.75008600  0.58345700  1.0
  O  O12  1  0.04939400  0.74998700  0.70212200  1.0
  O  O13  1  0.10359000  0.24997000  0.74450400  1.0
  O  O14  1  0.16440000  0.04208900  0.28590000  1.0
  O  O15  1  0.16454100  0.45767700  0.28558600  1.0
  O  O16  1  0.33537700  0.54829600  0.77772800  1.0
  O  O17  1  0.33531600  0.95200900  0.77789200  1.0
  O  O18  1  0.40291600  0.75003500  0.24776900  1.0
  O  O19  1  0.44788200  0.24998200  0.18754600  1.0
  O  O20  1  0.55213600  0.75008700  0.81246400  1.0
  O  O21  1  0.59709100  0.25002300  0.75221000  1.0
  O  O22  1  0.66473200  0.04797600  0.22217600  1.0
  O  O23  1  0.66466400  0.45181500  0.22220900  1.0
  O  O24  1  0.83541000  0.54226000  0.71448200  1.0
  O  O25  1  0.83549300  0.95779200  0.71430000  1.0
  O  O26  1  0.89638400  0.75004800  0.25551300  1.0
  O  O27  1  0.95057200  0.25004200  0.29790100  1.0

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