LiCuS
Elasticity Data ELAMP-ID: mp-774712 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiCuS
MP-ID
mp-774712
Elements
3
Sites
6
Density
3.8233
g/cm³
Volume
89.08
ų
Cell a
3.8743
Å
Cell b
3.8743
Å
Cell c
6.8530
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 26.00 | 3.4265 | 100.0 | (0,0,0,2) |
| 26.57 | 3.3552 | 63.6 | (1,0,-1,0) |
| 29.65 | 3.0134 | 13.9 | (1,-1,0,1) |
| 29.65 | 3.0134 | 27.9 | (1,0,-1,1) |
| 37.52 | 2.3973 | 72.8 | (1,0,-1,2) |
| 46.90 | 1.9371 | 44.8 | (2,-1,-1,0) |
| 46.90 | 1.9371 | 22.4 | (1,1,-2,0) |
| 48.19 | 1.8883 | 11.7 | (1,0,-1,3) |
| 53.48 | 1.7133 | 14.7 | (0,0,0,4) |
| 54.41 | 1.6863 | 67.7 | (2,-1,-1,2) |
| 54.71 | 1.6776 | 7.4 | (2,0,-2,0) |
| 56.47 | 1.6295 | 7.0 | (2,0,-2,1) |
| 60.70 | 1.5258 | 10.5 | (1,0,-1,4) |
| 61.55 | 1.5067 | 15.5 | (2,0,-2,2) |
| 69.52 | 1.3521 | 3.4 | (2,0,-2,3) |
| 73.84 | 1.2833 | 31.6 | (2,-1,-1,4) |
| 74.83 | 1.2688 | 2.6 | (1,0,-1,5) |
| 74.88 | 1.2682 | 5.5 | (3,-1,-2,0) |
| 76.37 | 1.2470 | 1.6 | (3,-2,-1,1) |
| 76.37 | 1.2470 | 3.3 | (3,-1,-2,1) |
| 80.06 | 1.1987 | 4.6 | (2,0,-2,4) |
| 80.81 | 1.1893 | 9.0 | (3,-1,-2,2) |
| 80.81 | 1.1893 | 4.5 | (2,1,-3,2) |
| 84.90 | 1.1422 | 3.0 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
-0.85398
eV/atom
Energy/atom
-4.23582
eV/atom
Energy above Hull
0.0548
eV/atom
Uncorrected Energy
-4.0682
eV/atom
Volume/atom
14.85
ų
c/a Ratio
1.7689
Electronic Properties
Metallic
Non-metal
Band Gap
0.851
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
53.764
GPa
GVRH
17.871
GPa
Young's Modulus E
48.265
GPa
Poisson Ratio ν
0.350
Pugh Ratio K/G
3.008
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.755
Lame λ
41.850
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.7550
Homogeneous Poisson ν
0.3500
Debye Temperature
294.4
K
Sound Velocity
2,430.9
m/s
Homogeneity
0.3500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-774712
Reference Citation
The crystal structure and related material properties of LiCuS were obtained from the Materials Project database (MP-ID: mp-774712, 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_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87426619
_cell_length_b 3.87426619
_cell_length_c 6.85300700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000330
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li2 Cu2 S2'
_cell_volume 89.08215335
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.25000000 1.0
Cu Cu3 1 0.66666700 0.33333300 0.75000000 1.0
S S4 1 0.33333300 0.66666700 0.75000000 1.0
S S5 1 0.66666700 0.33333300 0.25000000 1.0
