Li4CoCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-757489 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4CoCu3(PO4)4

MP-ID

mp-757489

Elements

Sites

Density

3.7760

g/cm³

Volume

289.02

Å³

Cell a

6.0817

Cell b

4.7409

Cell c

10.0249

α Angle

89.24

β Angle

90.00

γ Angle

90.00

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
17.70	5.0120	60.2	(0,0,2)
20.62	4.3076	50.2	(0,1,1)
20.83	4.2636	34.1	(0,1,-1)
22.99	3.8678	13.1	(1,0,2)
23.80	3.7388	2.5	(1,1,0)
25.34	3.5152	65.7	(1,1,1)
25.51	3.4911	70.0	(1,1,-1)
25.69	3.4671	9.1	(0,1,2)
26.04	3.4214	8.5	(0,1,-2)
29.37	3.0409	100.0	(2,0,0)
29.66	3.0120	12.2	(1,1,2)
29.97	2.9819	9.6	(1,1,-2)
32.58	2.7483	24.0	(0,1,3)
33.00	2.7142	18.0	(0,1,-3)
34.50	2.5998	7.7	(2,0,2)
35.86	2.5045	63.4	(1,1,3)
36.16	2.4842	25.9	(2,1,1)
36.24	2.4785	67.2	(1,1,-3)
36.29	2.4757	18.0	(2,1,-1)
37.96	2.3702	2.3	(0,2,0)
38.87	2.3170	29.1	(1,0,4)
38.93	2.3135	12.6	(0,2,1)
39.17	2.2998	12.1	(0,2,-1)
39.41	2.2861	7.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.22783

eV/atom

Energy/atom

-6.79554

eV/atom

Energy above Hull

0.0498

eV/atom

Uncorrected Energy

-6.3445

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

1.6484

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0066

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013860

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

0.3457

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.402%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9301

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.390

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywci aaaeflhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757489

Reference Citation

The crystal structure and related material properties of Li4CoCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-757489, 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_Li4CoCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08171900
_cell_length_b   4.74087000
_cell_length_c   10.02485838
_cell_angle_alpha   89.23936473
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoCu3(PO4)4
_chemical_formula_sum   'Li4 Co1 Cu3 P4 O16'
_cell_volume   289.01765408
_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  0.25047100  0.00238800  0.00326200  1.0
  Li  Li1  1  0.74952900  0.00238800  0.00326200  1.0
  Li  Li2  1  0.75087400  0.49687500  0.49866100  1.0
  Li  Li3  1  0.24912600  0.49687500  0.49866100  1.0
  Co  Co4  1  0.00000000  0.02021800  0.72113100  1.0
  Cu  Cu5  1  0.50000000  0.96030300  0.28547700  1.0
  Cu  Cu6  1  0.50000000  0.55228200  0.78357600  1.0
  Cu  Cu7  1  0.00000000  0.45866800  0.21655800  1.0
  P  P8  1  0.00000000  0.91692800  0.40347400  1.0
  P  P9  1  0.00000000  0.58255200  0.90552700  1.0
  P  P10  1  0.50000000  0.42333900  0.09495300  1.0
  P  P11  1  0.50000000  0.07921700  0.59679400  1.0
  O  O12  1  0.00000000  0.79696700  0.54875900  1.0
  O  O13  1  0.20399500  0.78042900  0.33352300  1.0
  O  O14  1  0.79600500  0.78042900  0.33352300  1.0
  O  O15  1  0.50000000  0.75137800  0.60236600  1.0
  O  O16  1  0.50000000  0.74873000  0.10083400  1.0
  O  O17  1  0.20161600  0.72711900  0.83464400  1.0
  O  O18  1  0.79838400  0.72711900  0.83464400  1.0
  O  O19  1  0.00000000  0.69709900  0.05116100  1.0
  O  O20  1  0.50000000  0.31470800  0.94812100  1.0
  O  O21  1  0.70329700  0.28116000  0.16420100  1.0
  O  O22  1  0.29670300  0.28116000  0.16420100  1.0
  O  O23  1  0.00000000  0.25961500  0.90097400  1.0
  O  O24  1  0.00000000  0.24300200  0.39741900  1.0
  O  O25  1  0.70605800  0.21332800  0.66276200  1.0
  O  O26  1  0.29394200  0.21332800  0.66276200  1.0
  O  O27  1  0.50000000  0.19239500  0.44877300  1.0

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