Li3Cu5O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771644 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3Cu5O8

MP-ID

mp-771644

Elements

Sites

Density

5.3856

g/cm³

Volume

143.85

Å³

Cell a

5.8826

Cell b

5.8826

Cell c

5.8826

α Angle

59.97

β Angle

59.97

γ Angle

59.97

Space Group

R-3m

Point Group

-3m

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
18.47	4.8041	82.5	(1,1,1)
18.48	4.8014	27.5	(1,0,0)
21.37	4.1587	17.2	(1,1,0)
30.39	2.9413	7.1	(2,1,1)
30.40	2.9401	4.8	(1,0,-1)
30.40	2.9401	2.4	(1,-1,0)
35.80	2.5085	4.6	(2,2,1)
35.81	2.5077	8.7	(2,1,0)
35.81	2.5073	40.0	(1,1,-1)
37.44	2.4020	17.9	(2,2,2)
37.46	2.4007	17.7	(0,0,2)
37.46	2.4007	35.3	(2,0,0)
43.52	2.0794	50.0	(2,2,0)
43.52	2.0794	100.0	(2,0,2)
47.64	1.9088	1.6	(3,2,2)
47.66	1.9083	14.7	(3,1,1)
47.67	1.9078	2.2	(2,0,-1)
47.67	1.9078	1.1	(2,-1,0)
48.97	1.8602	3.7	(3,2,1)
48.99	1.8595	3.6	(2,1,-1)
53.99	1.6984	1.3	(3,3,2)
54.01	1.6977	2.7	(3,1,0)
54.02	1.6975	1.3	(2,-1,-1)
57.56	1.6014	2.3	(3,3,3)

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Energy Properties

Formation Energy/atom

-1.24491

eV/atom

Energy/atom

-5.35781

eV/atom

Energy above Hull

0.0787

eV/atom

Uncorrected Energy

-5.0143

eV/atom

Volume/atom

8.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8424

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040610

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

1.0239

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5129

J/mol·K

Ω Parameter

3.2499

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9937

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.406

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9320

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.461

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzhsf aaadxsrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771644

Reference Citation

The crystal structure and related material properties of Li3Cu5O8 were obtained from the Materials Project database (MP-ID: mp-771644, 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_Li3Cu5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88255631
_cell_length_b   5.88255631
_cell_length_c   5.88255648
_cell_angle_alpha   59.97269563
_cell_angle_beta   59.97269563
_cell_angle_gamma   59.97269139
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu5O8
_chemical_formula_sum   'Li3 Cu5 O8'
_cell_volume   143.85146745
_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  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.74316300  0.74316300  0.74316300  1.0
  O  O9  1  0.73820400  0.25002400  0.25002400  1.0
  O  O10  1  0.25002400  0.25002400  0.73820400  1.0
  O  O11  1  0.25002400  0.73820400  0.25002400  1.0
  O  O12  1  0.74997600  0.26179600  0.74997600  1.0
  O  O13  1  0.74997600  0.74997600  0.26179600  1.0
  O  O14  1  0.26179600  0.74997600  0.74997600  1.0
  O  O15  1  0.25683700  0.25683700  0.25683700  1.0

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