Li3CuS2

Elasticity Data ELA

MP-ID: mp-861228 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Li3CuS2

MP-ID

mp-861228

Elements

Sites

Density

2.5148

g/cm³

Volume

196.11

Å³

Cell a

6.4103

Cell b

6.4103

Cell c

6.4103

α Angle

62.37

β Angle

62.37

γ Angle

62.37

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.26	4.6083	37.7	(1,1,0)
26.86	3.3193	100.0	(1,0,-1)
32.10	2.7881	1.0	(2,1,0)
33.27	2.6933	13.2	(2,0,0)
34.92	2.5692	7.0	(2,2,2)
43.26	2.0914	8.0	(2,1,-1)
43.26	2.0914	4.0	(1,-1,2)
44.60	2.0317	31.8	(3,2,1)
47.44	1.9164	16.0	(2,-1,-1)
47.44	1.9164	8.0	(1,1,-2)
49.92	1.8270	15.1	(3,3,2)
55.36	1.6596	11.4	(2,0,-2)
57.59	1.6006	8.3	(4,2,2)
59.17	1.5615	2.2	(3,0,-1)
59.17	1.5615	1.1	(1,0,-3)
60.25	1.5361	7.1	(4,1,1)
60.25	1.5361	1.4	(1,1,4)
64.65	1.4417	7.8	(4,3,1)
64.65	1.4417	3.9	(3,1,4)
67.15	1.3941	5.6	(4,2,0)
67.15	1.3941	2.8	(2,0,4)
72.74	1.3000	1.7	(3,1,-2)
75.83	1.2546	6.2	(3,-1,-2)
75.83	1.2546	3.1	(2,1,-3)

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Energy Properties

Formation Energy/atom

-1.15426

eV/atom

Energy/atom

-4.17105

eV/atom

Energy above Hull

0.0564

eV/atom

Uncorrected Energy

-4.0034

eV/atom

Volume/atom

16.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.755

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

38.568

GPa

G_VRH

19.728

GPa

Young's Modulus E

50.563

GPa

Poisson Ratio ν

0.281

Pugh Ratio K/G

1.955

Vickers Hardness Est.

2.224

GPa

Ductility

Brittle

Anisotropy

1.812

Lame λ

25.416

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.8120

Homogeneous Poisson ν

0.2810

Debye Temperature

366.1

Sound Velocity

3,121.2

m/s

Homogeneity

0.2810

Related Tasks

Related computation task IDs (2)

aaabxbtq aaaeabgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861228

Reference Citation

The crystal structure and related material properties of Li3CuS2 were obtained from the Materials Project database (MP-ID: mp-861228, 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_Li3CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41034348
_cell_length_b   6.41034348
_cell_length_c   6.41034288
_cell_angle_alpha   62.36902893
_cell_angle_beta   62.36902893
_cell_angle_gamma   62.36902933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CuS2
_chemical_formula_sum   'Li6 Cu2 S4'
_cell_volume   196.10729287
_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  0.97321100  0.25000000  0.52678900  1.0
  Li  Li1  1  0.47321100  0.02678900  0.75000000  1.0
  Li  Li2  1  0.75000000  0.47321100  0.02678900  1.0
  Li  Li3  1  0.25000000  0.52678900  0.97321100  1.0
  Li  Li4  1  0.52678900  0.97321100  0.25000000  1.0
  Li  Li5  1  0.02678900  0.75000000  0.47321100  1.0
  Cu  Cu6  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.50000000  1.0
  S  S8  1  0.36200900  0.36200900  0.36200900  1.0
  S  S9  1  0.63799100  0.63799100  0.63799100  1.0
  S  S10  1  0.13799100  0.13799100  0.13799100  1.0
  S  S11  1  0.86200900  0.86200900  0.86200900  1.0

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