Basic Information
Formula
Li6CuS4
MP-ID
mp-867701
Elements
3
Sites
11
Density
2.2846
g/cm³
Volume
169.68
ų
Cell a
7.6876
Å
Cell b
7.6876
Å
Cell c
7.6876
Å
α Angle
152.90
°
β Angle
124.25
°
γ Angle
63.06
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.51 | 6.5525 | 45.2 | (1,1,-1) |
| 14.05 | 6.3028 | 100.0 | (0,1,-1) |
| 23.84 | 3.7332 | 39.1 | (1,2,-2) |
| 24.77 | 3.5944 | 16.8 | (1,-1,1) |
| 25.65 | 3.4734 | 25.0 | (1,0,-1) |
| 27.22 | 3.2762 | 88.5 | (2,2,-2) |
| 27.70 | 3.2205 | 70.4 | (1,-1,0) |
| 28.32 | 3.1514 | 32.0 | (0,2,-2) |
| 30.94 | 2.8903 | 13.2 | (2,0,-1) |
| 32.21 | 2.7792 | 24.1 | (2,1,-2) |
| 35.96 | 2.4977 | 29.8 | (2,-1,0) |
| 36.49 | 2.4624 | 14.1 | (2,3,-3) |
| 37.13 | 2.4214 | 14.4 | (1,3,-3) |
| 38.18 | 2.3572 | 8.6 | (1,-2,2) |
| 39.23 | 2.2967 | 83.3 | (3,1,-2) |
| 41.05 | 2.1986 | 10.8 | (3,0,-1) |
| 41.34 | 2.1842 | 5.4 | (3,3,-3) |
| 42.66 | 2.1194 | 3.2 | (3,2,-3) |
| 43.05 | 2.1009 | 9.8 | (0,3,-3) |
| 45.46 | 1.9952 | 37.9 | (2,-2,1) |
| 47.65 | 1.9086 | 27.6 | (3,-1,0) |
| 48.79 | 1.8666 | 8.7 | (2,4,-4) |
| 49.96 | 1.8256 | 5.6 | (4,1,-2) |
| 50.37 | 1.8117 | 4.8 | (3,4,-4) |
Energy Properties
Formation Energy/atom
-1.22240
eV/atom
Energy/atom
-4.14079
eV/atom
Energy above Hull
0.0886
eV/atom
Uncorrected Energy
-3.9579
eV/atom
Volume/atom
15.43
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
33.107
GPa
GVRH
11.558
GPa
Young's Modulus E
31.060
GPa
Poisson Ratio ν
0.344
Pugh Ratio K/G
2.864
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-2.281
Lame λ
25.402
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-2.2810
Homogeneous Poisson ν
0.3440
Debye Temperature
302.1
K
Sound Velocity
2,526.7
m/s
Homogeneity
0.3440
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867701
Reference Citation
The crystal structure and related material properties of Li6CuS4 were obtained from the Materials Project database (MP-ID: mp-867701, 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 7.68758090
_cell_length_b 7.68758090
_cell_length_c 7.68758090
_cell_angle_alpha 152.90099286
_cell_angle_beta 124.24747916
_cell_angle_gamma 63.06436599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6CuS4
_chemical_formula_sum 'Li6 Cu1 S4'
_cell_volume 169.68022043
_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 0.40959200 0.11950800 0.29008500 1.0
Li Li1 1 0.82107700 0.35641700 0.46466000 1.0
Li Li2 1 0.39544200 0.31255900 0.08288200 1.0
Li Li3 1 0.77032300 0.68744100 0.08288200 1.0
Li Li4 1 0.10824300 0.64358300 0.46466000 1.0
Li Li5 1 0.17057700 0.88049200 0.29008500 1.0
Cu Cu6 1 0.71849600 0.00000000 0.71849600 1.0
S S7 1 0.02533000 0.00000000 0.02533000 1.0
S S8 1 0.51173400 0.74665800 0.76507600 1.0
S S9 1 0.01841700 0.25334200 0.76507600 1.0
S S10 1 0.53194800 0.50000000 0.03194800 1.0
