Li2CrCuO4

High-Entropy Materials HEA

MP-ID: mp-754778 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li2CrCuO4

MP-ID

mp-754778

Elements

Sites

Density

4.4119

g/cm³

Volume

72.80

Å³

Cell a

2.9525

Cell b

5.1070

Cell c

5.1213

α Angle

109.49

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.38	4.8280	100.0	(0,0,1)
35.67	2.5170	14.7	(1,-1,0)
35.67	2.5169	14.7	(1,1,0)
35.70	2.5153	14.7	(0,2,-1)
37.25	2.4140	5.3	(0,0,2)
37.30	2.4108	5.0	(1,-1,1)
37.30	2.4108	5.0	(1,1,-1)
37.36	2.4073	5.0	(0,2,0)
43.33	2.0880	26.1	(0,2,-2)
43.34	2.0876	26.1	(1,-1,-1)
43.34	2.0876	26.1	(1,1,1)
47.42	1.9172	5.0	(1,1,-2)
47.42	1.9172	5.0	(1,-1,2)
47.49	1.9144	4.9	(0,2,1)
57.24	1.6093	2.2	(0,0,3)
57.27	1.6086	4.8	(0,2,-3)
57.30	1.6078	4.8	(1,-1,-2)
57.31	1.6078	4.8	(1,1,2)
62.89	1.4779	7.0	(1,1,-3)
62.89	1.4779	7.0	(1,-1,3)
62.96	1.4763	7.3	(2,0,0)
62.97	1.4761	6.9	(0,2,2)
63.03	1.4748	7.2	(1,-3,1)
63.03	1.4748	7.2	(1,3,-1)

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Energy Properties

Formation Energy/atom

-1.90042

eV/atom

Energy/atom

-6.57066

eV/atom

Energy above Hull

0.0292

eV/atom

Uncorrected Energy

-5.9773

eV/atom

Volume/atom

9.10

Å³

c/a Ratio

1.7346

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9997

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013730

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

2.0922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0698

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhoe aaacvnvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754778

Reference Citation

The crystal structure and related material properties of Li2CrCuO4 were obtained from the Materials Project database (MP-ID: mp-754778, 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_Li2CrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95251577
_cell_length_b   5.10700024
_cell_length_c   5.12133036
_cell_angle_alpha   109.48537638
_cell_angle_beta   90.00059831
_cell_angle_gamma   90.00099879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCuO4
_chemical_formula_sum   'Li2 Cr1 Cu1 O4'
_cell_volume   72.79921281
_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  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr2  1  0.50000100  0.99999900  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000100  0.49999900  1.0
  O  O4  1  0.00001100  0.23843000  0.72745600  1.0
  O  O5  1  0.99998800  0.76157100  0.27254500  1.0
  O  O6  1  0.50000900  0.74607200  0.72709400  1.0
  O  O7  1  0.49999100  0.25392800  0.27290600  1.0

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