Li2Cr3CuO8

High-Entropy Materials HEA

MP-ID: mp-754984 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li2Cr3CuO8

MP-ID

mp-754984

Elements

Sites

Density

4.3093

g/cm³

Volume

278.53

Å³

Cell a

5.7709

Cell b

5.7709

Cell c

9.6573

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.37	4.8287	59.6	(0,0,0,2)
20.00	4.4386	100.0	(1,0,-1,1)
25.65	3.4726	21.7	(1,0,-1,2)
25.65	3.4726	10.8	(1,-1,0,2)
30.99	2.8855	2.5	(2,-1,-1,0)
33.10	2.7063	43.3	(1,0,-1,3)
35.94	2.4989	13.8	(2,0,-2,0)
36.27	2.4769	21.2	(1,1,-2,2)
36.27	2.4769	42.4	(2,-1,-1,2)
37.16	2.4192	45.6	(2,0,-2,1)
37.24	2.4143	6.7	(0,0,0,4)
40.65	2.2193	35.1	(2,0,-2,2)
45.98	1.9740	48.8	(2,0,-2,3)
49.15	1.8539	8.0	(3,-1,-2,1)
49.21	1.8517	5.2	(2,-1,-1,4)
50.67	1.8016	2.3	(1,0,-1,5)
51.98	1.7592	13.7	(3,-1,-2,2)
52.72	1.7363	20.2	(2,0,-2,4)
56.48	1.6292	20.2	(3,-1,-2,3)
57.24	1.6096	1.5	(0,0,0,6)
58.62	1.5748	14.7	(3,0,-3,2)
60.42	1.5321	1.2	(1,0,-1,6)
60.59	1.5282	31.1	(2,0,-2,5)
60.59	1.5282	15.5	(2,-2,0,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.91439

eV/atom

Energy/atom

-7.37581

eV/atom

Energy above Hull

0.1097

eV/atom

Uncorrected Energy

-6.5549

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

1.6734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9990

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.035900

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 (1)

aaaefozf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754984

Reference Citation

The crystal structure and related material properties of Li2Cr3CuO8 were obtained from the Materials Project database (MP-ID: mp-754984, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Cr3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77092778
_cell_length_b   5.77092778
_cell_length_c   9.65733100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999750
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3CuO8
_chemical_formula_sum   'Li4 Cr6 Cu2 O16'
_cell_volume   278.53452754
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.89371500  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99664200  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49664200  1.0
  Li  Li3  1  0.33333300  0.66666700  0.39371500  1.0
  Cr  Cr4  1  0.82827100  0.17172900  0.21482300  1.0
  Cr  Cr5  1  0.82827100  0.65654100  0.21482300  1.0
  Cr  Cr6  1  0.34345900  0.17172900  0.21482300  1.0
  Cr  Cr7  1  0.65654100  0.82827100  0.71482300  1.0
  Cr  Cr8  1  0.17172900  0.34345900  0.71482300  1.0
  Cr  Cr9  1  0.17172900  0.82827100  0.71482300  1.0
  Cu  Cu10  1  0.66666700  0.33333300  0.49537100  1.0
  Cu  Cu11  1  0.33333300  0.66666700  0.99537100  1.0
  O  O12  1  0.84276000  0.15724000  0.60968900  1.0
  O  O13  1  0.96435200  0.48217600  0.32982500  1.0
  O  O14  1  0.66666700  0.33333300  0.10021800  1.0
  O  O15  1  0.00000000  0.00000000  0.31013500  1.0
  O  O16  1  0.00000000  0.00000000  0.81013500  1.0
  O  O17  1  0.84276000  0.68552100  0.60968900  1.0
  O  O18  1  0.51782400  0.03564800  0.32982500  1.0
  O  O19  1  0.51782400  0.48217600  0.32982500  1.0
  O  O20  1  0.68552100  0.84276000  0.10968900  1.0
  O  O21  1  0.31447900  0.15724000  0.60968900  1.0
  O  O22  1  0.48217600  0.51782400  0.82982500  1.0
  O  O23  1  0.48217600  0.96435200  0.82982500  1.0
  O  O24  1  0.33333300  0.66666700  0.60021800  1.0
  O  O25  1  0.15724000  0.31447900  0.10968900  1.0
  O  O26  1  0.03564800  0.51782400  0.82982500  1.0
  O  O27  1  0.15724000  0.84276000  0.10968900  1.0

Get direct link