Li6CuS4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-757177 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Li6CuS4
MP-ID
mp-757177
Elements
3
Sites
22
Density
2.1383
g/cm³
Volume
362.59
ų
Cell a
7.9910
Å
Cell b
7.9910
Å
Cell c
5.6782
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.68 | 5.6505 | 30.8 | (1,1,0) |
| 19.18 | 4.6287 | 100.0 | (1,0,1) |
| 22.25 | 3.9955 | 17.2 | (2,0,0) |
| 27.29 | 3.2676 | 99.3 | (2,0,1) |
| 29.53 | 3.0245 | 26.0 | (2,1,1) |
| 31.67 | 2.8252 | 2.5 | (2,2,0) |
| 33.50 | 2.6753 | 3.5 | (1,0,2) |
| 35.38 | 2.5369 | 12.2 | (1,1,2) |
| 35.53 | 2.5270 | 10.9 | (3,1,0) |
| 37.29 | 2.4115 | 24.9 | (3,0,1) |
| 38.91 | 2.3143 | 7.6 | (2,0,2) |
| 40.58 | 2.2230 | 6.2 | (2,1,2) |
| 43.85 | 2.0646 | 5.9 | (3,2,1) |
| 45.28 | 2.0026 | 57.5 | (2,2,2) |
| 45.40 | 1.9977 | 34.5 | (4,0,0) |
| 48.21 | 1.8876 | 7.1 | (3,1,2) |
| 48.32 | 1.8835 | 3.3 | (3,3,0) |
| 49.71 | 1.8342 | 14.8 | (4,1,1) |
| 51.12 | 1.7868 | 3.9 | (4,2,0) |
| 52.37 | 1.7470 | 3.4 | (3,2,2) |
| 53.58 | 1.7105 | 5.4 | (2,0,3) |
| 53.78 | 1.7044 | 23.6 | (4,2,1) |
| 54.89 | 1.6726 | 23.0 | (2,1,3) |
| 57.58 | 1.6007 | 1.2 | (4,1,2) |
Energy Properties
Formation Energy/atom
-1.23951
eV/atom
Energy/atom
-4.15790
eV/atom
Energy above Hull
0.0715
eV/atom
Uncorrected Energy
-3.9750
eV/atom
Volume/atom
16.48
ų
c/a Ratio
0.7106
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0009
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9165
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6195
J/mol·K
Ω Parameter
0.0348
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.366%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7517
smaller = more stable mixing
VEC
3.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-112.265
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.454
Family
Li-rich Multi-Component
Matrix Element
Li · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-757177
Reference Citation
The crystal structure and related material properties of Li6CuS4 were obtained from the Materials Project database (MP-ID: mp-757177, 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
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Raw CIF Data
# generated using pymatgen
data_Li6CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99097400
_cell_length_b 7.99097400
_cell_length_c 5.67824400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6CuS4
_chemical_formula_sum 'Li12 Cu2 S8'
_cell_volume 362.58804931
_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 0.27664800 0.27664800 0.50000000 1.0
Li Li1 1 0.72335200 0.27664800 0.50000000 1.0
Li Li2 1 0.00000000 0.50000000 0.45371300 1.0
Li Li3 1 0.00000000 0.50000000 0.95371300 1.0
Li Li4 1 0.27664800 0.72335200 0.50000000 1.0
Li Li5 1 0.72335200 0.72335200 0.50000000 1.0
Li Li6 1 0.77664800 0.77664800 0.00000000 1.0
Li Li7 1 0.22335200 0.77664800 0.00000000 1.0
Li Li8 1 0.50000000 0.00000000 0.04628700 1.0
Li Li9 1 0.50000000 0.00000000 0.54628700 1.0
Li Li10 1 0.77664800 0.22335200 0.00000000 1.0
Li Li11 1 0.22335200 0.22335200 0.00000000 1.0
Cu Cu12 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
S S14 1 0.00000000 0.25521500 0.70345400 1.0
S S15 1 0.75521500 0.50000000 0.20345400 1.0
S S16 1 0.24478500 0.50000000 0.20345400 1.0
S S17 1 0.00000000 0.74478500 0.70345400 1.0
S S18 1 0.50000000 0.75521500 0.79654600 1.0
S S19 1 0.74478500 0.00000000 0.29654600 1.0
S S20 1 0.25521500 0.00000000 0.29654600 1.0
S S21 1 0.50000000 0.24478500 0.79654600 1.0
