Li4Cr3CuO8

High-Entropy Materials HEA

MP-ID: mp-756558 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li4Cr3CuO8

MP-ID

mp-756558

Elements

Sites

Density

4.2541

g/cm³

Volume

146.49

Å³

Cell a

10.2505

Cell b

10.2505

Cell c

14.4970

α Angle

19.47

β Angle

19.47

γ Angle

33.55

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
18.36	4.8323	100.0	(2,2,3)
35.59	2.5229	14.0	(0,2,1)
35.59	2.5229	14.0	(2,0,1)
35.59	2.5227	14.0	(0,0,1)
37.21	2.4162	4.7	(4,4,6)
37.22	2.4155	4.3	(2,0,2)
37.22	2.4155	4.3	(0,2,2)
37.23	2.4154	4.3	(2,2,2)
43.25	2.0920	26.5	(2,4,4)
43.25	2.0920	26.5	(4,2,4)
43.25	2.0920	26.5	(2,2,4)
47.35	1.9199	4.5	(4,2,5)
47.35	1.9199	4.5	(2,4,5)
47.35	1.9198	4.5	(4,4,5)
57.19	1.6108	1.9	(6,6,9)
57.20	1.6106	4.7	(4,4,7)
57.20	1.6106	4.7	(4,6,7)
57.20	1.6106	4.7	(6,4,7)
62.81	1.4795	6.9	(6,4,8)
62.81	1.4795	6.9	(4,6,8)
62.81	1.4794	6.9	(6,6,8)
62.82	1.4792	7.3	(2,-2,0)
62.83	1.4791	7.3	(0,2,0)
62.83	1.4791	7.3	(2,0,0)

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Energy Properties

Formation Energy/atom

-2.13185

eV/atom

Energy/atom

-7.14921

eV/atom

Energy above Hull

0.0373

eV/atom

Uncorrected Energy

-6.4309

eV/atom

Volume/atom

9.16

Å³

c/a Ratio

1.4143

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.2009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062810

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

1.5456

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0785

smaller = more stable mixing

VEC

4.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhvg aaaebwxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756558

Reference Citation

The crystal structure and related material properties of Li4Cr3CuO8 were obtained from the Materials Project database (MP-ID: mp-756558, 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_Li4Cr3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.25053994
_cell_length_b   10.25053997
_cell_length_c   14.49703110
_cell_angle_alpha   19.46583660
_cell_angle_beta   19.46582692
_cell_angle_gamma   33.54878102
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3CuO8
_chemical_formula_sum   'Li4 Cr3 Cu1 O8'
_cell_volume   146.49166473
_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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr4  1  0.99999200  0.49999100  0.00001200  1.0
  Cr  Cr5  1  0.50000200  0.00000400  0.99999600  1.0
  Cr  Cr6  1  0.50000100  0.50000200  0.99999800  1.0
  Cu  Cu7  1  0.00000300  0.00000100  0.99999800  1.0
  O  O8  1  0.99999600  0.99999600  0.25797600  1.0
  O  O9  1  0.00004300  0.49578300  0.26109100  1.0
  O  O10  1  0.49578400  0.00004400  0.26109100  1.0
  O  O11  1  0.00000400  0.00000500  0.74202400  1.0
  O  O12  1  0.50411600  0.50411700  0.25284900  1.0
  O  O13  1  0.99995700  0.50421700  0.73890800  1.0
  O  O14  1  0.50421600  0.99995600  0.73890800  1.0
  O  O15  1  0.49588500  0.49588400  0.74715000  1.0

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