Li7(CuO2)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758382 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li7(CuO2)6

MP-ID

mp-758382

Elements

Sites

Density

3.8112

g/cm³

Volume

270.94

Å³

Cell a

5.2129

Cell b

6.8567

Cell c

8.2565

α Angle

101.46

β Angle

105.42

γ Angle

99.80

Space Group

P-1

Point Group

-1

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
13.56	6.5300	7.8	(0,1,0)
18.17	4.8833	100.0	(1,0,0)
19.97	4.4465	21.3	(1,-1,0)
27.31	3.2650	74.4	(0,2,0)
29.09	3.0696	65.8	(1,-2,0)
34.08	2.6310	3.0	(1,0,-3)
34.13	2.6273	3.1	(0,1,-3)
34.99	2.5645	7.8	(1,1,-3)
34.99	2.5641	7.7	(0,0,3)
36.10	2.4878	4.1	(2,-1,0)
36.54	2.4592	10.4	(1,2,0)
36.81	2.4417	5.7	(2,0,0)
38.60	2.3326	6.5	(1,-1,-3)
38.68	2.3278	6.4	(0,2,-3)
40.58	2.2232	4.3	(2,-2,0)
40.99	2.2021	7.1	(0,1,3)
41.02	2.2004	6.9	(1,2,-3)
41.23	2.1896	14.0	(1,-3,0)
41.49	2.1767	1.5	(0,3,0)
42.47	2.1286	2.3	(2,0,-3)
42.48	2.1281	1.0	(2,1,0)
42.55	2.1245	2.4	(1,-1,3)
44.68	2.0282	22.5	(2,1,-3)
44.73	2.0261	22.4	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.48143

eV/atom

Energy/atom

-5.37475

eV/atom

Energy above Hull

0.0212

eV/atom

Uncorrected Energy

-5.0450

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.5839

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2910

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.480

Element Family

Metalloid-Nonmetal

Solute Fraction

0.520

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0512

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7400

J/mol·K

Ω Parameter

2.5972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0693

smaller = more stable mixing

VEC

4.840

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.613

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9569

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

O-rich Multi-Component

Matrix Element

O · 0.480

Related Tasks

Related computation task IDs (2)

aaacespt aaaegipl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758382

Reference Citation

The crystal structure and related material properties of Li7(CuO2)6 were obtained from the Materials Project database (MP-ID: mp-758382, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li7(CuO2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21292100
_cell_length_b   6.85672197
_cell_length_c   8.25649862
_cell_angle_alpha   101.46287443
_cell_angle_beta   105.41652910
_cell_angle_gamma   99.80049004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7(CuO2)6
_chemical_formula_sum   'Li7 Cu6 O12'
_cell_volume   270.94176508
_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  0.59086100  0.88039800  0.91287500  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.40913900  0.11960200  0.08712500  1.0
  Li  Li3  1  0.50093700  0.51196800  0.33154100  1.0
  Li  Li4  1  0.40879900  0.11804100  0.42011300  1.0
  Li  Li5  1  0.59120100  0.88195900  0.57988700  1.0
  Li  Li6  1  0.49906300  0.48803200  0.66845900  1.0
  Cu  Cu7  1  0.95066800  0.26591900  0.86925000  1.0
  Cu  Cu8  1  0.95884900  0.27056900  0.20673400  1.0
  Cu  Cu9  1  0.95912100  0.27108800  0.53735500  1.0
  Cu  Cu10  1  0.04933200  0.73408100  0.13075000  1.0
  Cu  Cu11  1  0.04087900  0.72891200  0.46264500  1.0
  Cu  Cu12  1  0.04115100  0.72943100  0.79326600  1.0
  O  O13  1  0.78583000  0.66334000  0.90844600  1.0
  O  O14  1  0.70456500  0.18106100  0.98540600  1.0
  O  O15  1  0.79648600  0.64492700  0.23887600  1.0
  O  O16  1  0.69967400  0.20598800  0.31774900  1.0
  O  O17  1  0.77985300  0.66124600  0.57330800  1.0
  O  O18  1  0.70272100  0.18470700  0.64313200  1.0
  O  O19  1  0.29543500  0.81893900  0.01459400  1.0
  O  O20  1  0.21417000  0.33666000  0.09155400  1.0
  O  O21  1  0.29727900  0.81529300  0.35686800  1.0
  O  O22  1  0.22014700  0.33875400  0.42669200  1.0
  O  O23  1  0.30032600  0.79401200  0.68225100  1.0
  O  O24  1  0.20351400  0.35507300  0.76112400  1.0

Get direct link