Li7(Cu6S5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-766483 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Li7(Cu6S5)2

MP-ID

mp-766483

Elements

Sites

Density

4.3292

g/cm³

Volume

868.24

Å³

Cell a

3.7546

Cell b

14.9818

Cell c

15.4494

α Angle

87.54

β Angle

90.00

γ Angle

90.00

Space Group

P2/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
5.73	15.4352	18.5	(0,0,1)
11.47	7.7176	7.5	(0,0,2)
11.83	7.4840	58.6	(0,2,0)
12.92	6.8505	13.8	(0,2,1)
13.37	6.6236	100.0	(0,2,-1)
16.14	5.4917	15.9	(0,2,2)
16.85	5.2611	2.7	(0,2,-2)
17.23	5.1451	36.4	(0,0,3)
20.52	4.3273	4.2	(0,2,3)
23.05	3.8588	1.1	(0,0,4)
26.01	3.4252	30.4	(0,4,2)
26.40	3.3762	2.6	(1,0,2)
26.44	3.3714	15.9	(0,2,-4)
27.08	3.2925	14.1	(1,2,1)
29.22	3.0562	6.9	(1,2,-2)
30.50	2.9308	7.6	(1,3,-1)
32.12	2.7865	4.1	(1,2,-3)
33.30	2.6910	1.1	(1,0,4)
33.82	2.6504	6.8	(1,4,0)
34.03	2.6348	1.6	(1,1,-4)
34.08	2.6306	1.6	(0,4,-4)
34.15	2.6255	3.9	(1,4,1)
34.21	2.6212	2.0	(1,3,3)
34.88	2.5725	2.8	(0,0,6)

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Energy Properties

Formation Energy/atom

-0.73444

eV/atom

Energy/atom

-4.31813

eV/atom

Energy above Hull

0.0182

eV/atom

Uncorrected Energy

-4.1447

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

4.1148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.414

Element Family

3d-TM

Solute Fraction

0.586

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0754

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9406

J/mol·K

Ω Parameter

0.1193

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.872%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6030

smaller = more stable mixing

VEC

6.862

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.344

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9788

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.414

Related Tasks

Related computation task IDs (1)

aaaefgdl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766483

Reference Citation

The crystal structure and related material properties of Li7(Cu6S5)2 were obtained from the Materials Project database (MP-ID: mp-766483, 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_Li7(Cu6S5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75458800
_cell_length_b   14.98176400
_cell_length_c   15.44943948
_cell_angle_alpha   87.54226969
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7(Cu6S5)2
_chemical_formula_sum   'Li14 Cu24 S20'
_cell_volume   868.23699791
_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  0.50000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.87564500  0.70543900  1.0
  Li  Li2  1  0.00000000  0.80021300  0.92097100  1.0
  Li  Li3  1  0.50000000  0.79838000  0.38474600  1.0
  Li  Li4  1  0.50000000  0.72523300  0.59885200  1.0
  Li  Li5  1  0.00000000  0.68488500  0.10289400  1.0
  Li  Li6  1  0.00000000  0.60298700  0.30368300  1.0
  Li  Li7  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li8  1  0.00000000  0.39701300  0.69631700  1.0
  Li  Li9  1  0.00000000  0.31511500  0.89710600  1.0
  Li  Li10  1  0.50000000  0.27476700  0.40114800  1.0
  Li  Li11  1  0.50000000  0.20162000  0.61525400  1.0
  Li  Li12  1  0.00000000  0.19978700  0.07902900  1.0
  Li  Li13  1  0.00000000  0.12435500  0.29456100  1.0
  Cu  Cu14  1  0.50000000  0.00457500  0.19461400  1.0
  Cu  Cu15  1  0.00000000  0.94784300  0.43452600  1.0
  Cu  Cu16  1  0.50000000  0.91615300  0.55360800  1.0
  Cu  Cu17  1  0.00000000  0.91348000  0.26998100  1.0
  Cu  Cu18  1  0.00000000  0.88677000  0.09464500  1.0
  Cu  Cu19  1  0.50000000  0.80363300  0.19143500  1.0
  Cu  Cu20  1  0.00000000  0.68597200  0.75304800  1.0
  Cu  Cu21  1  0.50000000  0.65800600  0.87040100  1.0
  Cu  Cu22  1  0.00000000  0.60220100  0.49910000  1.0
  Cu  Cu23  1  0.50000000  0.55103200  0.73842700  1.0
  Cu  Cu24  1  0.00000000  0.51537500  0.85647700  1.0
  Cu  Cu25  1  0.50000000  0.51045300  0.58099400  1.0
  Cu  Cu26  1  0.50000000  0.48954700  0.41900600  1.0
  Cu  Cu27  1  0.00000000  0.48462500  0.14352300  1.0
  Cu  Cu28  1  0.50000000  0.44896800  0.26157300  1.0
  Cu  Cu29  1  0.00000000  0.39779900  0.50090000  1.0
  Cu  Cu30  1  0.50000000  0.34199400  0.12959900  1.0
  Cu  Cu31  1  0.00000000  0.31402800  0.24695200  1.0
  Cu  Cu32  1  0.50000000  0.19636700  0.80856500  1.0
  Cu  Cu33  1  0.00000000  0.11323000  0.90535500  1.0
  Cu  Cu34  1  0.00000000  0.08652000  0.73001900  1.0
  Cu  Cu35  1  0.50000000  0.08384700  0.44639200  1.0
  Cu  Cu36  1  0.00000000  0.05215700  0.56547400  1.0
  Cu  Cu37  1  0.50000000  0.99542500  0.80538600  1.0
  S  S38  1  0.00000000  0.96417700  0.87730300  1.0
  S  S39  1  0.50000000  0.97864000  0.34362900  1.0
  S  S40  1  0.00000000  0.83037300  0.53363100  1.0
  S  S41  1  0.50000000  0.81796100  0.04331000  1.0
  S  S42  1  0.50000000  0.77324200  0.76359100  1.0
  S  S43  1  0.00000000  0.76392200  0.26684600  1.0
  S  S44  1  0.00000000  0.62767400  0.95052700  1.0
  S  S45  1  0.50000000  0.63873500  0.42727000  1.0
  S  S46  1  0.00000000  0.58148700  0.64748600  1.0
  S  S47  1  0.50000000  0.56945300  0.16791500  1.0
  S  S48  1  0.50000000  0.43054700  0.83208500  1.0
  S  S49  1  0.00000000  0.41851300  0.35251400  1.0
  S  S50  1  0.50000000  0.36126500  0.57273000  1.0
  S  S51  1  0.00000000  0.37232600  0.04947300  1.0
  S  S52  1  0.00000000  0.23607800  0.73315400  1.0
  S  S53  1  0.50000000  0.22675800  0.23640900  1.0
  S  S54  1  0.50000000  0.18203900  0.95669000  1.0
  S  S55  1  0.00000000  0.16962700  0.46636900  1.0
  S  S56  1  0.50000000  0.02136000  0.65637100  1.0
  S  S57  1  0.00000000  0.03582300  0.12269700  1.0

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