Li2Cr3CuO8

High-Entropy Materials HEA

MP-ID: mp-780873 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2Cr3CuO8

MP-ID

mp-780873

Elements

Sites

Density

4.1092

g/cm³

Volume

146.05

Å³

Cell a

5.9176

Cell b

5.9176

Cell c

5.9176

α Angle

59.86

β Angle

59.86

γ Angle

59.86

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
18.34	4.8369	27.2	(1,1,1)
18.40	4.8229	100.0	(1,0,0)
30.27	2.9523	1.4	(1,0,-1)
35.57	2.5240	15.1	(2,2,1)
35.63	2.5200	12.2	(2,0,1)
35.63	2.5200	24.4	(2,1,0)
35.66	2.5180	5.9	(1,-1,1)
35.66	2.5180	3.0	(1,1,-1)
37.18	2.4185	3.9	(2,2,2)
37.29	2.4115	10.3	(2,0,0)
43.29	2.0899	69.3	(2,2,0)
47.32	1.9211	5.0	(3,2,2)
47.46	1.9158	5.2	(2,0,-1)
47.46	1.9158	2.6	(1,0,-2)
57.21	1.6102	5.3	(3,3,1)
57.27	1.6087	3.8	(3,0,2)
57.27	1.6087	7.6	(3,2,0)
57.31	1.6076	6.0	(3,0,0)
57.31	1.6076	3.0	(2,2,-1)
62.81	1.4794	20.0	(4,2,2)
62.97	1.4762	6.9	(2,-2,0)
62.97	1.4762	13.9	(2,0,-2)
66.02	1.4151	4.3	(4,3,2)
66.10	1.4136	5.4	(4,2,1)

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Energy Properties

Formation Energy/atom

-1.95776

eV/atom

Energy/atom

-7.41918

eV/atom

Energy above Hull

0.0663

eV/atom

Uncorrected Energy

-6.5983

eV/atom

Volume/atom

10.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0086

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.034290

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

2.7076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0012

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.263

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmkk aaadbbmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780873

Reference Citation

The crystal structure and related material properties of Li2Cr3CuO8 were obtained from the Materials Project database (MP-ID: mp-780873, 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_Li2Cr3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91756034
_cell_length_b   5.91756034
_cell_length_c   5.91755988
_cell_angle_alpha   59.85601799
_cell_angle_beta   59.85601799
_cell_angle_gamma   59.85602514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3CuO8
_chemical_formula_sum   'Li2 Cr3 Cu1 O8'
_cell_volume   146.04670060
_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  0.12681500  0.12681500  0.12681500  1.0
  Li  Li1  1  0.87318500  0.87318500  0.87318500  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26086300  0.26086300  0.26086300  1.0
  O  O7  1  0.25556300  0.70742800  0.25556300  1.0
  O  O8  1  0.25556300  0.25556300  0.70742800  1.0
  O  O9  1  0.70742800  0.25556300  0.25556300  1.0
  O  O10  1  0.29257200  0.74443700  0.74443700  1.0
  O  O11  1  0.74443700  0.74443700  0.29257200  1.0
  O  O12  1  0.74443700  0.29257200  0.74443700  1.0
  O  O13  1  0.73913700  0.73913700  0.73913700  1.0

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