Li4Mn3Cu3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-851095 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Cu3(WO8)2

MP-ID

mp-851095

Elements

Sites

Density

5.5328

g/cm³

Volume

302.19

Å³

Cell a

5.9649

Cell b

5.9649

Cell c

9.9071

α Angle

86.01

β Angle

86.01

γ Angle

59.33

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
17.16	5.1665	11.0	(1,1,-2,0)
17.30	5.1262	14.7	(1,0,-1,0)
17.96	4.9376	6.5	(0,0,0,2)
18.74	4.7362	46.0	(1,1,-2,1)
19.19	4.6255	100.0	(1,0,-1,1)
19.83	4.4776	99.8	(1,0,-1,-1)
20.02	4.4344	46.0	(1,1,-2,-1)
23.91	3.7215	19.3	(1,1,-2,2)
24.53	3.6290	34.9	(1,0,-1,2)
25.54	3.4877	24.9	(1,0,-1,-2)
25.94	3.4349	13.0	(1,1,-2,-2)
30.04	2.9751	20.8	(2,1,-3,0)
30.28	2.9520	10.3	(1,-1,0,0)
31.02	2.8827	24.6	(1,1,-2,3)
31.72	2.8213	40.4	(1,0,-1,3)
32.92	2.7212	33.8	(1,0,-1,-3)
33.43	2.6806	14.8	(1,1,-2,-3)
34.09	2.6299	44.2	(2,1,-3,2)
34.73	2.5833	9.3	(2,2,-4,0)
35.01	2.5631	19.9	(2,0,-2,0)
35.20	2.5496	16.4	(2,2,-4,1)
35.43	2.5337	43.3	(1,-1,0,2)
35.84	2.5052	28.0	(2,0,-2,1)
36.32	2.4738	42.0	(2,1,-3,-2)

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Energy Properties

Formation Energy/atom

-1.87380

eV/atom

Energy/atom

-7.32034

eV/atom

Energy above Hull

0.0657

eV/atom

Uncorrected Energy

-6.4321

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.6609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.039710

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

3.3820

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9752

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.078

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmsf aaadywjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851095

Reference Citation

The crystal structure and related material properties of Li4Mn3Cu3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-851095, 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_Li4Mn3Cu3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96484568
_cell_length_b   5.96484568
_cell_length_c   9.90704677
_cell_angle_alpha   86.01170638
_cell_angle_beta   86.01170638
_cell_angle_gamma   59.32562467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cu3(WO8)2
_chemical_formula_sum   'Li4 Mn3 Cu3 W2 O16'
_cell_volume   302.19416497
_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  0.32937400  0.32937400  0.08587100  1.0
  Li  Li1  1  0.00294400  0.00294400  0.01343900  1.0
  Li  Li2  1  0.00102100  0.00102100  0.52028500  1.0
  Li  Li3  1  0.65430200  0.65430200  0.59219100  1.0
  Mn  Mn4  1  0.17177900  0.17177900  0.78341000  1.0
  Mn  Mn5  1  0.83323000  0.33762300  0.28676100  1.0
  Mn  Mn6  1  0.33762300  0.83323000  0.28676100  1.0
  Cu  Cu7  1  0.66541500  0.16872500  0.79023900  1.0
  Cu  Cu8  1  0.16872500  0.66541500  0.79023900  1.0
  Cu  Cu9  1  0.83173300  0.83173300  0.28711900  1.0
  W  W10  1  0.32903000  0.32903000  0.51569900  1.0
  W  W11  1  0.66701100  0.66701100  0.01194000  1.0
  O  O12  1  0.66319100  0.17814200  0.42021400  1.0
  O  O13  1  0.46883100  0.46883100  0.64657300  1.0
  O  O14  1  0.32624400  0.32624400  0.87640300  1.0
  O  O15  1  0.00762100  0.00762100  0.70745500  1.0
  O  O16  1  0.00528200  0.00528200  0.20313600  1.0
  O  O17  1  0.17814200  0.66319100  0.42021400  1.0
  O  O18  1  0.45231700  0.02408000  0.64825000  1.0
  O  O19  1  0.02408000  0.45231700  0.64825000  1.0
  O  O20  1  0.83971400  0.83971400  0.92123500  1.0
  O  O21  1  0.18036400  0.18036400  0.41174500  1.0
  O  O22  1  0.95922300  0.50332800  0.14563400  1.0
  O  O23  1  0.50332800  0.95922300  0.14563400  1.0
  O  O24  1  0.66113600  0.66113600  0.37964800  1.0
  O  O25  1  0.85907300  0.35406200  0.90927000  1.0
  O  O26  1  0.51174400  0.51174400  0.13420600  1.0
  O  O27  1  0.35406200  0.85907300  0.90927000  1.0

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