Li6CoCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775260 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6CoCu3(PO4)4

MP-ID

mp-775260

Elements

Sites

Density

3.3544

g/cm³

Volume

332.22

Å³

Cell a

5.0779

Cell b

6.2602

Cell c

10.4522

α Angle

89.98

β Angle

90.93

γ Angle

89.86

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
8.46	10.4509	2.1	(0,0,1)
16.50	5.3713	3.5	(0,1,1)
16.51	5.3696	4.6	(0,1,-1)
16.97	5.2254	23.2	(0,0,2)
17.47	5.0772	3.7	(1,0,0)
19.31	4.5962	81.2	(1,0,-1)
19.56	4.5380	43.7	(1,0,1)
22.52	3.9479	5.3	(1,1,0)
22.57	3.9388	4.8	(1,-1,0)
24.00	3.7084	1.6	(1,1,-1)
24.04	3.7014	1.8	(1,-1,-1)
24.20	3.6782	15.6	(1,1,1)
24.24	3.6713	79.7	(1,0,-2)
24.25	3.6702	16.4	(1,-1,1)
24.65	3.6123	43.8	(1,0,2)
25.57	3.4836	11.5	(0,0,3)
28.16	3.1689	15.9	(1,1,-2)
28.20	3.1648	15.1	(1,-1,-2)
28.50	3.1314	14.2	(1,1,2)
28.52	3.1301	100.0	(0,2,0)
28.55	3.1262	13.6	(1,-1,2)
29.34	3.0445	5.7	(0,1,3)
29.35	3.0436	6.4	(0,1,-3)
29.80	2.9982	1.5	(0,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.26370

eV/atom

Energy/atom

-6.65417

eV/atom

Energy above Hull

0.0763

eV/atom

Uncorrected Energy

-6.2332

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

2.0584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9924

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.133

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2694

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5540

J/mol·K

Ω Parameter

0.2825

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9946

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.340

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7887

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzisx aaadzauj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775260

Reference Citation

The crystal structure and related material properties of Li6CoCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775260, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li6CoCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07791576
_cell_length_b   6.26020451
_cell_length_c   10.45222659
_cell_angle_alpha   89.98179657
_cell_angle_beta   90.92787063
_cell_angle_gamma   89.86443918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CoCu3(PO4)4
_chemical_formula_sum   'Li6 Co1 Cu3 P4 O16'
_cell_volume   332.21912876
_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  0.10329600  0.48896800  0.11464000  1.0
  Li  Li1  1  0.10308200  0.01105300  0.11482600  1.0
  Li  Li2  1  0.38021000  0.49400500  0.63289800  1.0
  Li  Li3  1  0.37971900  0.00595000  0.63244100  1.0
  Li  Li4  1  0.64213600  0.99649900  0.35814100  1.0
  Li  Li5  1  0.64204000  0.50385900  0.35827200  1.0
  Co  Co6  1  0.92146200  0.24302700  0.72380800  1.0
  Cu  Cu7  1  0.14442100  0.75012500  0.34113800  1.0
  Cu  Cu8  1  0.33828500  0.75108200  0.83577600  1.0
  Cu  Cu9  1  0.64740800  0.25012700  0.13887800  1.0
  P  P10  1  0.13058900  0.25002200  0.41140800  1.0
  P  P11  1  0.38541900  0.25134400  0.88839500  1.0
  P  P12  1  0.59830300  0.75013600  0.10260600  1.0
  P  P13  1  0.87177700  0.74954000  0.59862700  1.0
  O  O14  1  0.20963400  0.25012600  0.55622700  1.0
  O  O15  1  0.17606000  0.75061500  0.61750400  1.0
  O  O16  1  0.25510400  0.05169600  0.34352100  1.0
  O  O17  1  0.25480800  0.44808300  0.34353500  1.0
  O  O18  1  0.25689200  0.05938400  0.81251900  1.0
  O  O19  1  0.25696800  0.44524800  0.81543800  1.0
  O  O20  1  0.29913500  0.75000900  0.13443600  1.0
  O  O21  1  0.28536800  0.24884600  0.02945600  1.0
  O  O22  1  0.64238000  0.75051500  0.95959900  1.0
  O  O23  1  0.68652200  0.25005100  0.88475100  1.0
  O  O24  1  0.73468300  0.55077300  0.16950700  1.0
  O  O25  1  0.73441400  0.94895200  0.16955500  1.0
  O  O26  1  0.75089400  0.95623600  0.65681500  1.0
  O  O27  1  0.75382400  0.54290500  0.65626600  1.0
  O  O28  1  0.82957300  0.25004600  0.39500800  1.0
  O  O29  1  0.80085900  0.75077700  0.45054800  1.0

Get direct link