Li5(CuO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760590 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5(CuO2)3

MP-ID

mp-760590

Elements

Sites

Density

3.7196

g/cm³

Volume

143.46

Å³

Cell a

4.6839

Cell b

5.2142

Cell c

6.4890

α Angle

67.15

β Angle

79.55

γ Angle

83.46

Space Group

Point Group

Crystal System

Triclinic

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
18.93	4.6882	82.5	(0,1,1)
19.29	4.6009	1.2	(1,0,0)
26.18	3.4040	100.0	(1,1,0)
26.26	3.3932	99.9	(1,0,-1)
33.42	2.6811	13.7	(1,-1,1)
33.49	2.6759	13.6	(1,0,2)
37.82	2.3786	10.1	(1,2,1)
38.01	2.3676	10.2	(1,-1,-2)
38.40	2.3441	8.6	(0,2,2)
39.86	2.2614	8.7	(2,0,1)
41.47	2.1776	7.4	(0,1,-2)
43.36	2.0870	31.3	(1,-2,0)
43.51	2.0798	31.1	(1,1,3)
44.48	2.0369	12.6	(2,1,2)
44.48	2.0367	12.4	(2,-1,0)
45.85	1.9792	11.5	(0,2,-1)
46.05	1.9708	11.3	(0,0,3)
50.03	1.8233	21.8	(2,1,-1)
53.87	1.7020	4.9	(2,2,0)
54.05	1.6966	5.1	(2,0,-2)
54.95	1.6709	3.7	(1,3,2)
55.18	1.6645	3.7	(1,-2,-3)
56.55	1.6276	13.5	(2,2,3)
56.55	1.6274	13.6	(2,-2,-1)

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Energy Properties

Formation Energy/atom

-1.60530

eV/atom

Energy/atom

-5.28601

eV/atom

Energy above Hull

0.0190

eV/atom

Uncorrected Energy

-7.2334

eV/atom

Volume/atom

10.25

Å³

c/a Ratio

1.3854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8207

J/mol·K

Ω Parameter

2.2884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0995

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.837

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9657

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.463

Family

O-rich Multi-Component

Matrix Element

O · 0.429

Related Tasks

Related computation task IDs (2)

aaabyyob aaagbmeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760590

Reference Citation

The crystal structure and related material properties of Li5(CuO2)3 were obtained from the Materials Project database (MP-ID: mp-760590, 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_Li5(CuO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68386447
_cell_length_b   5.21418704
_cell_length_c   6.48895744
_cell_angle_alpha   67.15248003
_cell_angle_beta   79.55479142
_cell_angle_gamma   83.45905069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(CuO2)3
_chemical_formula_sum   'Li5 Cu3 O6'
_cell_volume   143.45717924
_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  0.90261632  0.87501058  0.68932762  1.0
  Li  Li1  1  0.74531837  0.45162430  0.97881968  1.0
  Li  Li2  1  0.24555690  0.57260730  0.99372134  1.0
  Li  Li3  1  0.56751974  0.18312801  0.38502205  1.0
  Li  Li4  1  0.11089528  0.12086850  0.30525407  1.0
  Cu  Cu5  1  0.67560197  0.84222015  0.16325090  1.0
  Cu  Cu6  1  0.99798309  0.50190211  0.50004802  1.0
  Cu  Cu7  1  0.32626475  0.16109798  0.83889549  1.0
  O  O8  1  0.55390267  0.81932434  0.90952953  1.0
  O  O9  1  0.82675531  0.85687700  0.41277287  1.0
  O  O10  1  0.08423151  0.50242901  0.76643128  1.0
  O  O11  1  0.88836651  0.47765236  0.24509731  1.0
  O  O12  1  0.19189371  0.15880630  0.57462185  1.0
  O  O13  1  0.45320688  0.19599905  0.09697999  1.0

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