LiCuS2
Elasticity Data ELAMP-ID: mp-766486 · Space group: Pnnm (#58)
Basic Information
Formula
LiCuS2
MP-ID
mp-766486
Elements
3
Sites
8
Density
3.3368
g/cm³
Volume
133.98
ų
Cell a
3.3750
Å
Cell b
5.9655
Å
Cell c
6.6546
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 19.99 | 4.4420 | 100.0 | (0,1,1) |
| 26.79 | 3.3273 | 11.9 | (0,0,2) |
| 29.68 | 3.0100 | 6.3 | (1,0,1) |
| 29.96 | 2.9828 | 2.3 | (0,2,0) |
| 30.43 | 2.9375 | 7.3 | (1,1,0) |
| 30.77 | 2.9059 | 18.2 | (0,1,2) |
| 32.91 | 2.7219 | 6.5 | (0,2,1) |
| 33.34 | 2.6873 | 19.3 | (1,1,1) |
| 40.62 | 2.2210 | 17.5 | (0,2,2) |
| 40.98 | 2.2021 | 23.4 | (1,1,2) |
| 42.68 | 2.1187 | 41.8 | (1,2,1) |
| 43.53 | 2.0791 | 3.2 | (0,1,3) |
| 47.74 | 1.9053 | 1.1 | (0,3,1) |
| 49.10 | 1.8553 | 5.4 | (1,2,2) |
| 49.15 | 1.8537 | 23.6 | (1,0,3) |
| 51.63 | 1.7702 | 1.1 | (1,1,3) |
| 53.48 | 1.7133 | 15.5 | (1,3,0) |
| 54.37 | 1.6875 | 9.1 | (2,0,0) |
| 58.51 | 1.5775 | 9.5 | (2,1,1) |
| 58.64 | 1.5744 | 1.9 | (1,2,3) |
| 60.81 | 1.5232 | 3.1 | (1,3,2) |
| 61.63 | 1.5050 | 2.2 | (2,0,2) |
| 62.25 | 1.4914 | 1.5 | (0,4,0) |
| 62.75 | 1.4807 | 8.6 | (0,3,3) |
Energy Properties
Formation Energy/atom
-0.77122
eV/atom
Energy/atom
-4.34195
eV/atom
Energy above Hull
0.0658
eV/atom
Uncorrected Energy
-4.0905
eV/atom
Volume/atom
16.75
ų
c/a Ratio
1.9717
Electronic Properties
Metallic
Non-metal
Band Gap
0.574
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
46.834
GPa
GVRH
21.639
GPa
Young's Modulus E
56.253
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.164
Vickers Hardness Est.
1.896
GPa
Ductility
Brittle
Anisotropy
0.697
Lame λ
32.408
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6970
Homogeneous Poisson ν
0.3000
Debye Temperature
330.9
K
Sound Velocity
2,844.4
m/s
Homogeneity
0.3000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-766486
Reference Citation
The crystal structure and related material properties of LiCuS2 were obtained from the Materials Project database (MP-ID: mp-766486, 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_LiCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37499300
_cell_length_b 5.96554300
_cell_length_c 6.65461100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS2
_chemical_formula_sum 'Li2 Cu2 S4'
_cell_volume 133.98171434
_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 0.50000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
S S4 1 0.50000000 0.18406200 0.85405900 1.0
S S5 1 0.00000000 0.31593800 0.35405900 1.0
S S6 1 0.00000000 0.68406200 0.64594100 1.0
S S7 1 0.50000000 0.81593800 0.14594100 1.0
