Li4Co3Cu3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-758255 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Co3Cu3(WO8)2

MP-ID

mp-758255

Elements

Sites

Density

5.9520

g/cm³

Volume

284.25

Å³

Cell a

5.9028

Cell b

5.9028

Cell c

9.5926

α Angle

86.32

β Angle

86.32

γ Angle

58.51

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
17.27	5.1358	12.4	(1,1,-2,0)
17.63	5.0305	12.4	(1,0,-1,0)
18.55	4.7833	7.7	(0,0,0,2)
19.00	4.6704	41.2	(1,1,-2,1)
19.64	4.5200	100.0	(1,0,-1,1)
20.22	4.3924	44.3	(1,1,-2,-1)
20.24	4.3878	94.3	(1,0,-1,-1)
24.48	3.6362	23.1	(1,1,-2,2)
25.23	3.5305	23.2	(1,0,-1,2)
26.17	3.4057	24.8	(1,0,-1,-2)
26.38	3.3786	13.5	(1,1,-2,-2)
30.36	2.9445	19.0	(2,1,-3,0)
31.00	2.8849	9.3	(1,-1,0,0)
31.93	2.8031	20.2	(1,1,-2,3)
32.70	2.7383	39.5	(1,0,-1,3)
33.82	2.6505	32.2	(1,0,-1,-3)
34.17	2.6240	15.0	(1,1,-2,-3)
34.75	2.5814	45.0	(2,1,-3,2)
34.94	2.5679	7.8	(2,2,-4,0)
35.52	2.5271	20.0	(2,2,-4,1)
35.70	2.5152	22.0	(2,0,-2,0)
36.37	2.4704	40.5	(1,-1,0,2)
36.61	2.4544	27.2	(2,0,-2,1)
36.84	2.4396	42.8	(2,1,-3,-2)

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Energy Properties

Formation Energy/atom

-1.65777

eV/atom

Energy/atom

-6.88695

eV/atom

Energy above Hull

0.0753

eV/atom

Uncorrected Energy

-6.0019

eV/atom

Volume/atom

10.15

Å³

c/a Ratio

1.6251

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3694

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001300

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

2.1417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9402

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywkv aaacyioy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758255

Reference Citation

The crystal structure and related material properties of Li4Co3Cu3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-758255, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Co3Cu3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90276177
_cell_length_b   5.90276177
_cell_length_c   9.59259716
_cell_angle_alpha   86.32187908
_cell_angle_beta   86.32187908
_cell_angle_gamma   58.51497972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Cu3(WO8)2
_chemical_formula_sum   'Li4 Co3 Cu3 W2 O16'
_cell_volume   284.25282544
_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  0.67131500  0.67131500  0.90476500  1.0
  Li  Li1  1  0.99549800  0.99549800  0.99014600  1.0
  Li  Li2  1  0.99403600  0.99403600  0.48848900  1.0
  Li  Li3  1  0.34406100  0.34406100  0.40956100  1.0
  Co  Co4  1  0.82976400  0.82976400  0.21650100  1.0
  Co  Co5  1  0.65965100  0.16709400  0.71320800  1.0
  Co  Co6  1  0.16709400  0.65965100  0.71320800  1.0
  Cu  Cu7  1  0.82442500  0.33831400  0.21372900  1.0
  Cu  Cu8  1  0.33831400  0.82442500  0.21372900  1.0
  Cu  Cu9  1  0.16692800  0.16692800  0.71450900  1.0
  W  W10  1  0.67701400  0.67701400  0.49244300  1.0
  W  W11  1  0.33071000  0.33071000  0.98519500  1.0
  O  O12  1  0.82546500  0.33470900  0.58674500  1.0
  O  O13  1  0.52967500  0.52967500  0.35708900  1.0
  O  O14  1  0.67456900  0.67456900  0.12339700  1.0
  O  O15  1  0.99179700  0.99179700  0.29496200  1.0
  O  O16  1  0.99183300  0.99183300  0.80116400  1.0
  O  O17  1  0.33470900  0.82546500  0.58674500  1.0
  O  O18  1  0.97570900  0.54863100  0.35631100  1.0
  O  O19  1  0.54863100  0.97570900  0.35631100  1.0
  O  O20  1  0.16062400  0.16062400  0.07530700  1.0
  O  O21  1  0.82910300  0.82910300  0.60824600  1.0
  O  O22  1  0.49528800  0.03837800  0.84374900  1.0
  O  O23  1  0.03837800  0.49528800  0.84374900  1.0
  O  O24  1  0.33839500  0.33839500  0.61759900  1.0
  O  O25  1  0.64617600  0.14996400  0.08501100  1.0
  O  O26  1  0.47858900  0.47858900  0.82970700  1.0
  O  O27  1  0.14996400  0.64617600  0.08501100  1.0

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