Li4Cu3Ni3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-773508 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cu3Ni3(WO8)2

MP-ID

mp-773508

Elements

Sites

Density

5.7325

g/cm³

Volume

294.93

Å³

Cell a

5.9370

Cell b

5.9370

Cell c

9.8621

α Angle

86.68

β Angle

86.68

γ Angle

58.24

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
17.13	5.1751	14.3	(1,1,-2,0)
17.58	5.0456	10.4	(1,0,-1,0)
18.03	4.9202	6.5	(0,0,0,2)
18.84	4.7108	39.4	(1,1,-2,1)
19.51	4.5500	100.0	(1,0,-1,1)
19.91	4.4600	47.6	(1,1,-2,-1)
20.03	4.4320	99.0	(1,0,-1,-1)
24.12	3.6901	24.3	(1,1,-2,2)
24.86	3.5810	22.5	(1,0,-1,2)
25.70	3.4670	30.1	(1,0,-1,-2)
25.80	3.4532	15.5	(1,1,-2,-2)
30.17	2.9623	19.6	(2,1,-3,0)
30.95	2.8894	9.0	(1,-1,0,0)
31.30	2.8575	22.1	(1,1,-2,3)
32.06	2.7916	43.3	(1,0,-1,3)
33.05	2.7103	28.9	(1,0,-1,-3)
33.30	2.6909	16.2	(1,1,-2,-3)
34.44	2.6042	45.5	(2,1,-3,2)
34.67	2.5875	7.7	(2,2,-4,0)
35.28	2.5443	24.9	(2,2,-4,1)
35.59	2.5228	21.6	(2,0,-2,0)
36.05	2.4915	40.1	(1,-1,0,2)
36.28	2.4762	45.6	(2,1,-3,-2)
36.48	2.4630	29.4	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.62310

eV/atom

Energy/atom

-6.70729

eV/atom

Energy above Hull

0.0426

eV/atom

Uncorrected Energy

-5.7255

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

1.6611

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4376

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021830

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

7.3900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.745%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9375

smaller = more stable mixing

VEC

5.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhpk aaadzfxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773508

Reference Citation

The crystal structure and related material properties of Li4Cu3Ni3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-773508, 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_Li4Cu3Ni3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93701364
_cell_length_b   5.93701364
_cell_length_c   9.86205736
_cell_angle_alpha   86.67741722
_cell_angle_beta   86.67741722
_cell_angle_gamma   58.24449779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3Ni3(WO8)2
_chemical_formula_sum   'Li4 Cu3 Ni3 W2 O16'
_cell_volume   294.92986611
_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  0.66344800  0.66344800  0.90818800  1.0
  Li  Li1  1  0.99890300  0.99890300  0.98658500  1.0
  Li  Li2  1  0.00725700  0.00725700  0.48780500  1.0
  Li  Li3  1  0.34354100  0.34354100  0.41360100  1.0
  Cu  Cu4  1  0.83812200  0.33733900  0.21139600  1.0
  Cu  Cu5  1  0.33733900  0.83812200  0.21139600  1.0
  Cu  Cu6  1  0.16849600  0.16849600  0.71253400  1.0
  Ni  Ni7  1  0.82950400  0.82950400  0.21547500  1.0
  Ni  Ni8  1  0.66251400  0.16978400  0.71249800  1.0
  Ni  Ni9  1  0.16978400  0.66251400  0.71249800  1.0
  W  W10  1  0.68745400  0.68745400  0.48916000  1.0
  W  W11  1  0.33874700  0.33874700  0.97878000  1.0
  O  O12  1  0.82347300  0.34020000  0.58424700  1.0
  O  O13  1  0.53100300  0.53100300  0.33338000  1.0
  O  O14  1  0.66320200  0.66320200  0.11802600  1.0
  O  O15  1  0.00227500  0.00227500  0.29803600  1.0
  O  O16  1  0.00377400  0.00377400  0.79888500  1.0
  O  O17  1  0.34020000  0.82347300  0.58424700  1.0
  O  O18  1  0.98060600  0.52855600  0.36476500  1.0
  O  O19  1  0.52855600  0.98060600  0.36476500  1.0
  O  O20  1  0.15332400  0.15332400  0.09299200  1.0
  O  O21  1  0.82783100  0.82783100  0.59921400  1.0
  O  O22  1  0.46898300  0.03392200  0.85087700  1.0
  O  O23  1  0.03392200  0.46898300  0.85087700  1.0
  O  O24  1  0.32991700  0.32991700  0.61835800  1.0
  O  O25  1  0.64156700  0.14337600  0.07868600  1.0
  O  O26  1  0.48444100  0.48444100  0.85171900  1.0
  O  O27  1  0.14337600  0.64156700  0.07868600  1.0

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