Li4Mn3Cr3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-776267 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Cr3(WO8)2

MP-ID

mp-776267

Elements

Sites

Density

5.2411

g/cm³

Volume

308.03

Å³

Cell a

6.0311

Cell b

6.0311

Cell c

9.7822

α Angle

88.63

β Angle

88.63

γ Angle

60.00

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
16.98	5.2227	19.5	(1,0,-1,0)
16.98	5.2211	11.0	(1,1,-2,0)
18.14	4.8893	5.5	(0,0,0,2)
19.05	4.6593	49.0	(1,1,-2,1)
19.16	4.6333	100.0	(1,0,-1,1)
19.38	4.5806	97.0	(1,0,-1,-1)
19.49	4.5539	46.8	(1,1,-2,-1)
24.60	3.6188	16.0	(1,1,-2,2)
24.77	3.5940	28.4	(1,0,-1,2)
25.12	3.5450	26.0	(1,0,-1,-2)
25.30	3.5207	12.9	(1,1,-2,-2)
29.62	3.0156	12.1	(1,-1,0,0)
29.63	3.0147	24.2	(2,1,-3,0)
31.97	2.7998	17.4	(1,1,-2,3)
32.17	2.7824	33.0	(1,0,-1,3)
32.58	2.7482	33.9	(1,0,-1,-3)
32.79	2.7314	15.7	(1,1,-2,-3)
34.34	2.6113	17.4	(2,0,-2,0)
34.35	2.6105	8.2	(2,2,-4,0)
34.58	2.5939	43.7	(2,1,-3,2)
34.96	2.5667	42.8	(1,-1,0,2)
35.34	2.5397	12.2	(2,2,-4,1)
35.35	2.5392	41.5	(2,1,-3,-2)
35.46	2.5316	22.2	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-2.24415

eV/atom

Energy/atom

-8.28574

eV/atom

Energy above Hull

0.0647

eV/atom

Uncorrected Energy

-7.1833

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.6220

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074680

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

2.0166

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.888%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9973

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.944

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkkp aaadyvgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776267

Reference Citation

The crystal structure and related material properties of Li4Mn3Cr3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-776267, 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_Li4Mn3Cr3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03107707
_cell_length_b   6.03107707
_cell_length_c   9.78220422
_cell_angle_alpha   88.63430513
_cell_angle_beta   88.63430513
_cell_angle_gamma   60.00148019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cr3(WO8)2
_chemical_formula_sum   'Li4 Mn3 Cr3 W2 O16'
_cell_volume   308.03428763
_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  0.33624900  0.33624900  0.90949600  1.0
  Li  Li1  1  0.99683400  0.99683400  0.98728900  1.0
  Li  Li2  1  0.99655200  0.99655200  0.48833700  1.0
  Li  Li3  1  0.67102900  0.67102900  0.40546200  1.0
  Mn  Mn4  1  0.16860200  0.16860200  0.21176700  1.0
  Mn  Mn5  1  0.33798100  0.82722000  0.71260900  1.0
  Mn  Mn6  1  0.82722000  0.33798100  0.71260900  1.0
  Cr  Cr7  1  0.16801400  0.66052300  0.21351400  1.0
  Cr  Cr8  1  0.66052300  0.16801400  0.21351400  1.0
  Cr  Cr9  1  0.82866900  0.82866900  0.71509200  1.0
  W  W10  1  0.33217800  0.33217800  0.48572600  1.0
  W  W11  1  0.66726800  0.66726800  0.98607600  1.0
  O  O12  1  0.16376700  0.64859200  0.58689300  1.0
  O  O13  1  0.47932300  0.47932300  0.34020900  1.0
  O  O14  1  0.33423900  0.33423900  0.11232000  1.0
  O  O15  1  0.99891300  0.99891300  0.30279500  1.0
  O  O16  1  0.99627200  0.99627200  0.80149600  1.0
  O  O17  1  0.64859200  0.16376700  0.58689300  1.0
  O  O18  1  0.04368300  0.48903100  0.34871300  1.0
  O  O19  1  0.48903100  0.04368300  0.34871300  1.0
  O  O20  1  0.82914900  0.82914900  0.09932900  1.0
  O  O21  1  0.17082500  0.17082500  0.57506800  1.0
  O  O22  1  0.53492100  0.96255300  0.85487000  1.0
  O  O23  1  0.96255300  0.53492100  0.85487000  1.0
  O  O24  1  0.67074100  0.67074100  0.60999800  1.0
  O  O25  1  0.34312900  0.82649800  0.08942900  1.0
  O  O26  1  0.52368200  0.52368200  0.86469000  1.0
  O  O27  1  0.82649800  0.34312900  0.08942900  1.0

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