Li2Cr3CuO8

High-Entropy Materials HEA

MP-ID: mp-753310 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2Cr3CuO8

MP-ID

mp-753310

Elements

Sites

Density

4.1637

g/cm³

Volume

144.14

Å³

Cell a

5.9087

Cell b

5.9087

Cell c

5.9087

α Angle

59.48

β Angle

59.48

γ Angle

59.48

Space Group

R3m

Point Group

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
18.32	4.8434	100.0	(1,1,1)
18.51	4.7926	24.7	(1,0,0)
21.35	4.1614	64.5	(1,1,0)
30.25	2.9542	60.4	(2,1,1)
30.50	2.9310	2.8	(1,0,-1)
35.60	2.5220	19.1	(2,1,2)
35.60	2.5220	9.5	(2,2,1)
35.81	2.5076	46.1	(2,0,1)
35.81	2.5076	23.1	(2,1,0)
35.92	2.5005	99.4	(1,1,-1)
37.13	2.4217	5.1	(2,2,2)
37.53	2.3963	11.4	(2,0,0)
43.49	2.0807	58.0	(2,2,0)
47.31	1.9213	3.3	(3,2,2)
47.56	1.9117	4.9	(3,1,1)
47.81	1.9023	6.0	(2,0,-1)
48.78	1.8669	13.6	(3,2,1)
49.11	1.8552	9.7	(2,1,-1)
54.05	1.6966	17.9	(3,1,0)
57.05	1.6145	4.0	(3,3,3)
57.34	1.6069	37.1	(3,3,1)
57.56	1.6012	7.0	(3,0,2)
57.56	1.6012	14.0	(3,2,0)
57.71	1.5975	16.7	(2,2,-1)

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Energy Properties

Formation Energy/atom

-1.93184

eV/atom

Energy/atom

-7.39326

eV/atom

Energy above Hull

0.0922

eV/atom

Uncorrected Energy

-6.5723

eV/atom

Volume/atom

10.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.8401

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047460

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)

aaabxzlx aaadcfbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753310

Reference Citation

The crystal structure and related material properties of Li2Cr3CuO8 were obtained from the Materials Project database (MP-ID: mp-753310, 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…

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Raw CIF Data

# generated using pymatgen
data_Li2Cr3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90868671
_cell_length_b   5.90868671
_cell_length_c   5.90868670
_cell_angle_alpha   59.47817554
_cell_angle_beta   59.47817554
_cell_angle_gamma   59.47818012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3CuO8
_chemical_formula_sum   'Li2 Cr3 Cu1 O8'
_cell_volume   144.13595119
_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  0.12383100  0.12383100  0.12383100  1.0
  Li  Li1  1  0.49979900  0.49979900  0.49979900  1.0
  Cr  Cr2  1  0.49848000  0.49848000  0.00703600  1.0
  Cr  Cr3  1  0.49848000  0.00703600  0.49848000  1.0
  Cr  Cr4  1  0.00703600  0.49848000  0.49848000  1.0
  Cu  Cu5  1  0.87900100  0.87900100  0.87900100  1.0
  O  O6  1  0.25999600  0.25999600  0.25999600  1.0
  O  O7  1  0.71050500  0.24825200  0.24825200  1.0
  O  O8  1  0.24825200  0.71050500  0.24825200  1.0
  O  O9  1  0.24825200  0.24825200  0.71050500  1.0
  O  O10  1  0.74821600  0.74821600  0.28824300  1.0
  O  O11  1  0.74821600  0.28824300  0.74821600  1.0
  O  O12  1  0.28824300  0.74821600  0.74821600  1.0
  O  O13  1  0.74169300  0.74169300  0.74169300  1.0

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