Li4CrCu3O8

High-Entropy Materials HEA

MP-ID: mp-755699 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4CrCu3O8

MP-ID

mp-755699

Elements

Sites

Density

4.6479

g/cm³

Volume

142.33

Å³

Cell a

10.1422

Cell b

10.1414

Cell c

14.3382

α Angle

19.50

β Angle

19.50

γ Angle

33.62

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.56	4.7794	100.0	(2,2,3)
35.91	2.5009	15.3	(2,0,1)
35.91	2.5007	15.4	(0,2,1)
35.93	2.4994	15.3	(0,0,1)
37.58	2.3936	5.6	(2,0,2)
37.58	2.3935	5.6	(0,2,2)
37.58	2.3934	5.6	(2,2,2)
37.64	2.3897	5.9	(4,4,6)
43.67	2.0726	25.6	(4,2,4)
43.68	2.0724	25.6	(2,4,4)
43.71	2.0710	25.5	(2,2,4)
47.84	1.9014	5.3	(4,4,5)
47.85	1.9010	5.3	(4,2,5)
47.85	1.9008	5.3	(2,4,5)
57.82	1.5947	4.8	(6,4,7)
57.83	1.5945	4.8	(4,6,7)
57.86	1.5936	4.8	(4,4,7)
57.88	1.5931	2.4	(6,6,9)
63.43	1.4664	7.2	(2,-2,0)
63.46	1.4658	7.1	(2,0,0)
63.46	1.4658	7.1	(0,2,0)
63.52	1.4646	6.9	(6,6,8)
63.54	1.4642	6.9	(6,4,8)
63.55	1.4640	6.9	(4,6,8)

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Energy Properties

Formation Energy/atom

-1.62426

eV/atom

Energy/atom

-5.94739

eV/atom

Energy above Hull

0.0658

eV/atom

Uncorrected Energy

-5.4790

eV/atom

Volume/atom

8.90

Å³

c/a Ratio

1.4137

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9730

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

2.6515

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0608

smaller = more stable mixing

VEC

4.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.968

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfys aaaegddj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755699

Reference Citation

The crystal structure and related material properties of Li4CrCu3O8 were obtained from the Materials Project database (MP-ID: mp-755699, 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_Li4CrCu3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.14217904
_cell_length_b   10.14144136
_cell_length_c   14.33816371
_cell_angle_alpha   19.50460015
_cell_angle_beta   19.50353647
_cell_angle_gamma   33.61800238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CrCu3O8
_chemical_formula_sum   'Li4 Cr1 Cu3 O8'
_cell_volume   142.33199108
_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  0.99999800  0.00000000  0.50000200  1.0
  Li  Li1  1  0.99999800  0.50000000  0.50000000  1.0
  Li  Li2  1  0.49999800  0.99999800  0.50000200  1.0
  Li  Li3  1  0.49999900  0.49999700  0.50000200  1.0
  Cr  Cr4  1  0.00002400  0.00002200  0.99997200  1.0
  Cu  Cu5  1  0.99999900  0.50000400  0.99999700  1.0
  Cu  Cu6  1  0.50000100  0.99999200  0.00000400  1.0
  Cu  Cu7  1  0.49999300  0.49999600  0.00000800  1.0
  O  O8  1  0.99980200  0.99968300  0.25856200  1.0
  O  O9  1  0.99997900  0.50698200  0.25229000  1.0
  O  O10  1  0.50700500  0.99992000  0.25233200  1.0
  O  O11  1  0.00019400  0.00031300  0.74144200  1.0
  O  O12  1  0.49360000  0.49355500  0.26553600  1.0
  O  O13  1  0.00001900  0.49301300  0.74771500  1.0
  O  O14  1  0.49299300  0.00008100  0.74766900  1.0
  O  O15  1  0.50639800  0.50644100  0.73446800  1.0

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