Li4(CuO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758475 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4(CuO2)3

MP-ID

mp-758475

Elements

Sites

Density

4.0195

g/cm³

Volume

259.77

Å³

Cell a

6.4460

Cell b

6.4460

Cell c

7.1946

α Angle

68.99

β Angle

68.99

γ Angle

78.78

Space Group

Point Group

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
13.89	6.3736	4.2	(0,0,1)
18.39	4.8238	100.0	(1,1,1)
20.12	4.4133	16.2	(1,1,0)
23.35	3.8101	1.8	(1,0,-1)
28.00	3.1868	73.3	(0,0,2)
29.48	3.0297	71.5	(1,1,-1)
34.42	2.6056	6.5	(2,-1,0)
35.39	2.5366	16.5	(2,-1,1)
36.39	2.4692	3.4	(2,2,1)
37.28	2.4119	6.6	(2,2,2)
37.51	2.3977	9.8	(1,1,3)
39.10	2.3038	13.3	(2,-1,-1)
40.90	2.2066	6.2	(2,2,0)
41.66	2.1679	13.8	(2,-1,2)
41.97	2.1528	9.6	(1,1,-2)
42.91	2.1076	7.5	(3,0,1)
45.30	2.0020	44.0	(3,0,2)
45.34	2.0001	21.8	(3,0,0)
48.04	1.8941	1.4	(2,-1,-2)
49.59	1.8382	3.2	(2,2,-1)
51.66	1.7695	8.9	(2,-1,3)
51.98	1.7593	11.7	(3,0,3)
53.03	1.7268	3.9	(2,2,4)
55.32	1.6606	2.2	(3,3,2)

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Energy Properties

Formation Energy/atom

-1.54237

eV/atom

Energy/atom

-5.35938

eV/atom

Energy above Hull

0.0082

eV/atom

Uncorrected Energy

-7.4006

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

1.1161

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9969

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0579

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7954

J/mol·K

Ω Parameter

2.4685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.056%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0826

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.704

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9629

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.483

Family

O-rich Multi-Component

Matrix Element

O · 0.462

Related Tasks

Related computation task IDs (2)

aaacespv aaagbdme

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758475

Reference Citation

The crystal structure and related material properties of Li4(CuO2)3 were obtained from the Materials Project database (MP-ID: mp-758475, 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_Li4(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44601303
_cell_length_b   6.44601303
_cell_length_c   7.19456133
_cell_angle_alpha   68.99080861
_cell_angle_beta   68.99080861
_cell_angle_gamma   78.78083755
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4(CuO2)3
_chemical_formula_sum   'Li8 Cu6 O12'
_cell_volume   259.76852472
_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  0.03468886  0.71081187  0.44991080  1.0
  Li  Li1  1  0.69754908  0.69754908  0.84873329  1.0
  Li  Li2  1  0.71081187  0.03468886  0.44991080  1.0
  Li  Li3  1  0.63740406  0.30915878  0.13457605  1.0
  Li  Li4  1  0.34018522  0.01401027  0.88897774  1.0
  Li  Li5  1  0.29684112  0.29684112  0.53550424  1.0
  Li  Li6  1  0.30915878  0.63740406  0.13457605  1.0
  Li  Li7  1  0.01401027  0.34018522  0.88897774  1.0
  Cu  Cu8  1  0.82217333  0.15627109  0.72925884  1.0
  Cu  Cu9  1  0.84794243  0.52114010  0.26556203  1.0
  Cu  Cu10  1  0.47667250  0.47667250  0.74763692  1.0
  Cu  Cu11  1  0.52114010  0.84794243  0.26556203  1.0
  Cu  Cu12  1  0.15627109  0.82217333  0.72925884  1.0
  Cu  Cu13  1  0.17532065  0.17532065  0.26917931  1.0
  O  O14  1  0.72502248  0.39633697  0.83678541  1.0
  O  O15  1  0.90238414  0.90238414  0.64228092  1.0
  O  O16  1  0.91178853  0.26966968  0.18906390  1.0
  O  O17  1  0.54982861  0.21935709  0.67360362  1.0
  O  O18  1  0.60934006  0.60934006  0.16237758  1.0
  O  O19  1  0.21935709  0.54982861  0.67360362  1.0
  O  O20  1  0.76464524  0.76464524  0.35646355  1.0
  O  O21  1  0.39633697  0.72502248  0.83678541  1.0
  O  O22  1  0.44530961  0.09927811  0.34562067  1.0
  O  O23  1  0.09468111  0.09468111  0.78108706  1.0
  O  O24  1  0.09927811  0.44530961  0.34562067  1.0
  O  O25  1  0.26966968  0.91178853  0.18906390  1.0

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