Li3Cr(CuO2)4

High-Entropy Materials HEA

MP-ID: mp-756800 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Cr(CuO2)4

MP-ID

mp-756800

Elements

Sites

Density

4.9652

g/cm³

Volume

152.17

Å³

Cell a

6.1549

Cell b

6.1549

Cell c

5.6031

α Angle

64.85

β Angle

64.85

γ Angle

54.73

Space Group

C2/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
18.03	4.9198	11.4	(0,0,1)
18.20	4.8746	15.3	(1,0,0)
18.49	4.7995	7.7	(1,1,0)
18.65	4.7570	92.4	(1,1,1)
22.34	3.9799	19.9	(1,0,1)
28.74	3.1058	10.6	(1,0,-1)
29.55	3.0231	11.9	(2,1,1)
31.62	2.8292	1.7	(1,-1,0)
31.67	2.8254	20.2	(1,1,-1)
31.97	2.7995	1.2	(1,1,2)
32.14	2.7852	4.5	(2,1,0)
32.77	2.7329	20.1	(2,2,1)
36.53	2.4599	21.3	(0,0,2)
36.64	2.4526	26.6	(1,-1,1)
36.71	2.4484	1.6	(1,0,2)
36.88	2.4373	47.1	(2,0,0)
37.36	2.4073	1.4	(2,1,2)
37.48	2.3998	74.7	(2,2,0)
37.82	2.3785	27.1	(2,2,2)
43.50	2.0805	2.7	(2,1,-1)
44.63	2.0306	2.9	(3,2,1)
45.14	2.0085	1.1	(1,0,-2)
45.36	1.9992	10.1	(2,0,-1)
45.59	1.9900	100.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.53087

eV/atom

Energy/atom

-5.99089

eV/atom

Energy above Hull

0.0323

eV/atom

Uncorrected Energy

-5.5225

eV/atom

Volume/atom

9.51

Å³

c/a Ratio

0.9103

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5925

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010470

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

4.0395

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0044

smaller = more stable mixing

VEC

5.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.429

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzeqz aaaeczhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756800

Reference Citation

The crystal structure and related material properties of Li3Cr(CuO2)4 were obtained from the Materials Project database (MP-ID: mp-756800, 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_Li3Cr(CuO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15493506
_cell_length_b   6.15493506
_cell_length_c   5.60309493
_cell_angle_alpha   64.84767898
_cell_angle_beta   64.84767898
_cell_angle_gamma   54.73167250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr(CuO2)4
_chemical_formula_sum   'Li3 Cr1 Cu4 O8'
_cell_volume   152.16793914
_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  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.28837300  0.28837300  0.24655700  1.0
  O  O9  1  0.23189100  0.70391600  0.76935800  1.0
  O  O10  1  0.70391600  0.23189100  0.76935800  1.0
  O  O11  1  0.79942300  0.79942300  0.23938400  1.0
  O  O12  1  0.20057700  0.20057700  0.76061600  1.0
  O  O13  1  0.29608400  0.76810900  0.23064200  1.0
  O  O14  1  0.76810900  0.29608400  0.23064200  1.0
  O  O15  1  0.71162700  0.71162700  0.75344300  1.0

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