Li10Cu4S9
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-766521 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Li10Cu4S9
MP-ID
mp-766521
Elements
3
Sites
46
Density
2.6737
g/cm³
Volume
760.40
ų
Cell a
11.5916
Å
Cell b
11.5916
Å
Cell c
5.6591
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 |
|---|---|---|---|
| 10.79 | 8.1965 | 88.0 | (1,1,0) |
| 15.29 | 5.7958 | 16.8 | (2,0,0) |
| 21.68 | 4.0983 | 8.0 | (2,2,0) |
| 21.95 | 4.0491 | 100.0 | (2,0,1) |
| 24.28 | 3.6656 | 4.0 | (3,1,0) |
| 27.96 | 3.1910 | 88.5 | (3,0,1) |
| 29.02 | 3.0766 | 55.1 | (3,1,1) |
| 31.62 | 2.8296 | 1.1 | (0,0,2) |
| 32.57 | 2.7489 | 2.5 | (1,0,2) |
| 33.50 | 2.6747 | 7.7 | (1,1,2) |
| 34.61 | 2.5920 | 9.7 | (4,2,0) |
| 34.78 | 2.5794 | 53.1 | (4,0,1) |
| 35.30 | 2.5427 | 3.6 | (2,0,2) |
| 38.19 | 2.3566 | 1.5 | (4,2,1) |
| 38.67 | 2.3285 | 4.8 | (2,2,2) |
| 39.65 | 2.2733 | 1.8 | (5,1,0) |
| 42.56 | 2.1241 | 6.7 | (3,2,2) |
| 42.87 | 2.1095 | 1.5 | (5,1,1) |
| 44.20 | 2.0491 | 4.4 | (4,4,0) |
| 45.64 | 1.9880 | 2.0 | (5,3,0) |
| 46.19 | 1.9655 | 74.0 | (3,3,2) |
| 47.04 | 1.9319 | 41.5 | (6,0,0) |
| 47.58 | 1.9113 | 12.5 | (4,2,2) |
| 48.54 | 1.8756 | 3.7 | (5,3,1) |
Energy Properties
Formation Energy/atom
-1.04388
eV/atom
Energy/atom
-4.20574
eV/atom
Energy above Hull
0.0913
eV/atom
Uncorrected Energy
-4.0089
eV/atom
Volume/atom
16.53
ų
c/a Ratio
0.4882
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3078
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.001720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.435
Element Family
Alkali-AlkEarth
Solute Fraction
0.565
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0335
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5925
J/mol·K
Ω Parameter
0.0500
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.286%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7287
smaller = more stable mixing
VEC
4.696
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-100.583
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9407
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.371
Family
Li-rich Multi-Component
Matrix Element
Li · 0.435
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-766521
Reference Citation
The crystal structure and related material properties of Li10Cu4S9 were obtained from the Materials Project database (MP-ID: mp-766521, 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_Li10Cu4S9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.59163000
_cell_length_b 11.59163000
_cell_length_c 5.65913900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li10Cu4S9
_chemical_formula_sum 'Li20 Cu8 S18'
_cell_volume 760.39522605
_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 0.14861200 0.31502100 0.21539000 1.0
Li Li1 1 0.85138800 0.31502100 0.21539000 1.0
Li Li2 1 0.81502100 0.35138800 0.71539000 1.0
Li Li3 1 0.18497900 0.35138800 0.71539000 1.0
Li Li4 1 0.00000000 0.50000000 0.17353600 1.0
Li Li5 1 0.00000000 0.50000000 0.67353600 1.0
Li Li6 1 0.81502100 0.64861200 0.71539000 1.0
Li Li7 1 0.18497900 0.64861200 0.71539000 1.0
Li Li8 1 0.85138800 0.68497900 0.21539000 1.0
Li Li9 1 0.14861200 0.68497900 0.21539000 1.0
Li Li10 1 0.35138800 0.81502100 0.28461000 1.0
Li Li11 1 0.64861200 0.81502100 0.28461000 1.0
Li Li12 1 0.31502100 0.85138800 0.78461000 1.0
Li Li13 1 0.68497900 0.85138800 0.78461000 1.0
Li Li14 1 0.50000000 0.00000000 0.82646400 1.0
Li Li15 1 0.50000000 0.00000000 0.32646400 1.0
Li Li16 1 0.68497900 0.14861200 0.78461000 1.0
Li Li17 1 0.31502100 0.14861200 0.78461000 1.0
Li Li18 1 0.35138800 0.18497900 0.28461000 1.0
Li Li19 1 0.64861200 0.18497900 0.28461000 1.0
Cu Cu20 1 0.50000000 0.34555300 0.75641500 1.0
Cu Cu21 1 0.65444700 0.50000000 0.24358500 1.0
Cu Cu22 1 0.34555300 0.50000000 0.24358500 1.0
Cu Cu23 1 0.50000000 0.65444700 0.75641500 1.0
Cu Cu24 1 0.00000000 0.84555300 0.74358500 1.0
Cu Cu25 1 0.84555300 0.00000000 0.25641500 1.0
Cu Cu26 1 0.15444700 0.00000000 0.25641500 1.0
Cu Cu27 1 0.00000000 0.15444700 0.74358500 1.0
S S28 1 0.33970500 0.33970500 0.00000000 1.0
S S29 1 0.66029500 0.33970500 0.00000000 1.0
S S30 1 0.00000000 0.33324000 0.92422400 1.0
S S31 1 0.50000000 0.50000000 0.50000000 1.0
S S32 1 0.83324000 0.50000000 0.42422400 1.0
S S33 1 0.16676000 0.50000000 0.42422400 1.0
S S34 1 0.00000000 0.66676000 0.92422400 1.0
S S35 1 0.33970500 0.66029500 0.00000000 1.0
S S36 1 0.66029500 0.66029500 0.00000000 1.0
S S37 1 0.83970500 0.83970500 0.50000000 1.0
S S38 1 0.16029500 0.83970500 0.50000000 1.0
S S39 1 0.50000000 0.83324000 0.57577600 1.0
S S40 1 0.66676000 0.00000000 0.07577600 1.0
S S41 1 0.00000000 0.00000000 0.00000000 1.0
S S42 1 0.33324000 0.00000000 0.07577600 1.0
S S43 1 0.50000000 0.16676000 0.57577600 1.0
S S44 1 0.83970500 0.16029500 0.50000000 1.0
S S45 1 0.16029500 0.16029500 0.50000000 1.0
