Li5Co2Cu2(PO4)4

High-Entropy Materials HEA

MP-ID: mp-764926 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5Co2Cu2(PO4)4

MP-ID

mp-764926

Elements

Sites

Density

3.5519

g/cm³

Volume

308.34

Å³

Cell a

4.8582

Cell b

6.2143

Cell c

10.2358

α Angle

87.84

β Angle

86.98

γ Angle

89.11

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
14.26	6.2093	1.5	(0,1,0)
17.36	5.1073	60.5	(0,0,2)
19.85	4.4733	79.9	(1,0,1)
20.68	4.2959	27.3	(1,0,-1)
22.12	4.0178	3.0	(0,1,2)
22.95	3.8750	5.7	(0,1,-2)
24.19	3.6799	20.8	(1,1,1)
24.64	3.6127	20.2	(1,0,2)
24.86	3.5812	20.9	(1,-1,1)
25.17	3.5386	31.6	(1,-1,-1)
25.25	3.5271	32.1	(1,1,-1)
25.98	3.4290	13.3	(1,0,-2)
28.12	3.1729	12.1	(1,1,2)
28.76	3.1047	100.0	(0,2,0)
29.04	3.0747	19.5	(1,-1,2)
29.45	3.0330	1.3	(0,1,3)
29.57	3.0212	6.7	(1,-1,-2)
29.96	2.9826	9.3	(1,1,-2)
31.30	2.8579	31.6	(1,0,3)
32.92	2.7209	15.2	(1,0,-3)
33.21	2.6975	1.7	(0,2,2)
34.02	2.6354	19.0	(1,1,3)
34.35	2.6106	3.3	(0,2,-2)
34.70	2.5855	28.5	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.28377

eV/atom

Energy/atom

-6.86443

eV/atom

Energy above Hull

0.0668

eV/atom

Uncorrected Energy

-6.3724

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

2.1069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2733

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5861

J/mol·K

Ω Parameter

0.3104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.625%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9662

smaller = more stable mixing

VEC

4.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.543

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7911

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdjp aaadadfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764926

Reference Citation

The crystal structure and related material properties of Li5Co2Cu2(PO4)4 were obtained from the Materials Project database (MP-ID: mp-764926, 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_Li5Co2Cu2(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85815400
_cell_length_b   6.21431509
_cell_length_c   10.23574976
_cell_angle_alpha   87.84349448
_cell_angle_beta   86.97638884
_cell_angle_gamma   89.11036653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co2Cu2(PO4)4
_chemical_formula_sum   'Li5 Co2 Cu2 P4 O16'
_cell_volume   308.34117065
_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  0.04488300  0.48598100  0.01879300  1.0
  Li  Li1  1  0.10681300  0.97851700  0.13199600  1.0
  Li  Li2  1  0.53487100  0.99959800  0.46233000  1.0
  Li  Li3  1  0.45940200  0.50917800  0.52440200  1.0
  Li  Li4  1  0.89464800  0.02347000  0.86954900  1.0
  Co  Co5  1  0.54483000  0.73162200  0.21436800  1.0
  Co  Co6  1  0.45559100  0.26158700  0.78428100  1.0
  Cu  Cu7  1  0.08525700  0.27095800  0.30203800  1.0
  Cu  Cu8  1  0.91585000  0.73101200  0.70379700  1.0
  P  P9  1  0.60325600  0.24597700  0.09588800  1.0
  P  P10  1  0.08630900  0.75395900  0.40180100  1.0
  P  P11  1  0.91109100  0.25219200  0.60070500  1.0
  P  P12  1  0.39999900  0.75406000  0.90395300  1.0
  O  O13  1  0.30014700  0.74488300  0.05320300  1.0
  O  O14  1  0.28348300  0.25508400  0.11224900  1.0
  O  O15  1  0.72065100  0.03404000  0.16055300  1.0
  O  O16  1  0.73315200  0.44401900  0.15800500  1.0
  O  O17  1  0.24341200  0.55658700  0.33952600  1.0
  O  O18  1  0.22457900  0.94793300  0.32024300  1.0
  O  O19  1  0.77150200  0.74895300  0.39371500  1.0
  O  O20  1  0.81955900  0.23006800  0.45868500  1.0
  O  O21  1  0.18089700  0.76265300  0.54408900  1.0
  O  O22  1  0.22499500  0.27092600  0.60739400  1.0
  O  O23  1  0.78725200  0.06075600  0.68747700  1.0
  O  O24  1  0.74579800  0.45121000  0.65786900  1.0
  O  O25  1  0.27132100  0.55304200  0.84484700  1.0
  O  O26  1  0.27615000  0.96565200  0.84230400  1.0
  O  O27  1  0.71748900  0.74998000  0.88806700  1.0
  O  O28  1  0.70098700  0.25263100  0.94826500  1.0

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