Cu2SnS3

Elasticity Data ELA

MP-ID: mp-10519 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Cu2SnS3

MP-ID

mp-10519

Elements

Sites

Density

4.7386

g/cm³

Volume

239.69

Å³

Cell a

6.6434

Cell b

6.6407

Cell c

6.6642

α Angle

80.30

β Angle

70.31

γ Angle

59.99

Space Group

Point Group

Crystal System

Monoclinic

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
16.13	5.4948	5.3	(1,1,0)
18.04	4.9176	2.6	(1,0,1)
20.96	4.2393	6.0	(0,1,1)
24.49	3.6348	1.7	(1,1,-1)
28.28	3.1562	2.3	(1,0,2)
28.45	3.1373	52.5	(0,0,2)
28.48	3.1336	100.0	(1,-1,1)
28.54	3.1275	48.6	(2,1,0)
31.11	2.8751	1.5	(0,2,0)
31.44	2.8451	4.4	(2,0,1)
32.93	2.7200	11.6	(2,1,2)
33.06	2.7099	22.5	(1,2,-1)
36.96	2.4321	1.5	(1,1,-2)
39.51	2.2809	3.2	(2,2,-1)
41.85	2.1588	2.3	(1,3,0)
42.66	2.1196	1.4	(0,2,2)
42.72	2.1166	1.1	(2,3,0)
44.01	2.0577	1.2	(3,1,2)
44.14	2.0515	1.1	(3,2,0)
46.11	1.9685	1.2	(2,0,3)
47.29	1.9220	39.1	(1,-1,3)
47.41	1.9175	38.2	(3,0,1)
47.43	1.9167	18.7	(0,3,0)
47.46	1.9156	18.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.40986

eV/atom

Energy/atom

-12.16684

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-12.1668

eV/atom

Volume/atom

19.97

Å³

c/a Ratio

1.0031

Electronic Properties

Metallic

Non-metal

Band Gap

0.018

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

66.366

GPa

G_VRH

27.459

GPa

Young's Modulus E

72.393

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.417

Vickers Hardness Est.

1.946

GPa

Ductility

Brittle

Anisotropy

0.947

Lame λ

48.060

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 A^U

0.9470

Homogeneous Poisson ν

0.3180

Debye Temperature

295.7

Sound Velocity

2,695.1

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (6)

aaacloaw aaadndak aaadssco aaaelmrx aaaeress aaafincy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10519

Reference Citation

The crystal structure and related material properties of Cu2SnS3 were obtained from the Materials Project database (MP-ID: mp-10519, 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_Cu2SnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64335546
_cell_length_b   6.64068324
_cell_length_c   6.66416191
_cell_angle_alpha   80.29794568
_cell_angle_beta   70.31102935
_cell_angle_gamma   59.98668942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SnS3
_chemical_formula_sum   'Cu4 Sn2 S6'
_cell_volume   239.69270829
_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
  Cu  Cu0  1  0.43930957  0.16435427  0.98857036  1.0
  Cu  Cu1  1  0.26452510  0.49453589  0.48785668  1.0
  Cu  Cu2  1  0.60366384  0.83564573  0.48857036  1.0
  Cu  Cu3  1  0.75906099  0.50546411  0.98785668  1.0
  Sn  Sn4  1  0.90836143  0.18531989  0.50364035  1.0
  Sn  Sn5  1  0.09368132  0.81468011  0.00364035  1.0
  S  S6  1  0.24156900  0.81867167  0.60367480  1.0
  S  S7  1  0.06023967  0.18132833  0.10367480  1.0
  S  S8  1  0.40646952  0.47913348  0.12261604  1.0
  S  S9  1  0.88560200  0.52086652  0.62261604  1.0
  S  S10  1  0.70041608  0.83128840  0.12264178  1.0
  S  S11  1  0.53170448  0.16871160  0.62264178  1.0

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