Basic Information
Formula
Li2CuS2
MP-ID
mp-884085
Elements
3
Sites
10
Density
2.5830
g/cm³
Volume
182.01
ų
Cell a
5.5991
Å
Cell b
5.5991
Å
Cell c
5.8060
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.34
°
Space Group
P4_2/mcm
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 |
|---|---|---|---|
| 15.83 | 5.5990 | 100.0 | (1,0,0) |
| 22.39 | 3.9710 | 12.7 | (1,-1,0) |
| 22.53 | 3.9472 | 12.6 | (1,1,0) |
| 27.21 | 3.2777 | 19.4 | (1,-1,1) |
| 27.32 | 3.2643 | 20.0 | (1,1,1) |
| 34.81 | 2.5772 | 16.6 | (1,0,2) |
| 35.77 | 2.5100 | 7.8 | (2,-1,0) |
| 35.95 | 2.4979 | 7.6 | (2,1,0) |
| 38.41 | 2.3435 | 5.8 | (1,-1,2) |
| 38.49 | 2.3386 | 5.8 | (1,1,2) |
| 39.26 | 2.2946 | 1.1 | (2,1,1) |
| 44.99 | 2.0151 | 42.8 | (2,0,2) |
| 45.69 | 1.9855 | 9.9 | (2,-2,0) |
| 45.99 | 1.9736 | 9.6 | (2,2,0) |
| 47.91 | 1.8987 | 10.7 | (2,-1,2) |
| 48.05 | 1.8935 | 10.7 | (2,1,2) |
| 48.80 | 1.8663 | 1.6 | (3,0,0) |
| 51.52 | 1.7738 | 2.2 | (3,-1,0) |
| 51.72 | 1.7674 | 2.1 | (3,1,0) |
| 52.61 | 1.7397 | 2.7 | (1,-1,3) |
| 52.67 | 1.7377 | 2.3 | (1,1,3) |
| 54.06 | 1.6964 | 4.1 | (3,-1,1) |
| 54.25 | 1.6908 | 3.8 | (3,1,1) |
| 58.82 | 1.5699 | 8.2 | (3,0,2) |
Energy Properties
Formation Energy/atom
-0.98684
eV/atom
Energy/atom
-4.22521
eV/atom
Energy above Hull
0.0931
eV/atom
Uncorrected Energy
-4.0240
eV/atom
Volume/atom
18.20
ų
c/a Ratio
1.0370
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9363
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.010640
μB/ų
Elastic Properties
KVRH
21.596
GPa
GVRH
10.234
GPa
Young's Modulus E
26.514
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.110
Vickers Hardness Est.
0.254
GPa
Ductility
Brittle
Anisotropy
0.710
Lame λ
14.773
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7100
Homogeneous Poisson ν
0.2950
Debye Temperature
251.4
K
Sound Velocity
2,222.1
m/s
Homogeneity
0.2950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-884085
Reference Citation
The crystal structure and related material properties of Li2CuS2 were obtained from the Materials Project database (MP-ID: mp-884085, 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_Li2CuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59905942
_cell_length_b 5.59905942
_cell_length_c 5.80595800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.34440042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CuS2
_chemical_formula_sum 'Li4 Cu2 S4'
_cell_volume 182.01039671
_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 0.50327800 0.00319200 0.75168600 1.0
Li Li1 1 0.00319200 0.50327800 0.75168600 1.0
Li Li2 1 0.50327800 0.00319200 0.24831400 1.0
Li Li3 1 0.00319200 0.50327800 0.24831400 1.0
Cu Cu4 1 0.99919700 0.99919700 0.25142100 1.0
Cu Cu5 1 0.99919700 0.99919700 0.74857900 1.0
S S6 1 0.77259700 0.77259700 0.00000000 1.0
S S7 1 0.23262800 0.77596400 0.50000000 1.0
S S8 1 0.77596400 0.23262800 0.50000000 1.0
S S9 1 0.22814400 0.22814400 0.00000000 1.0
