Cu2SiTe3

Elasticity Data ELA

MP-ID: mp-675120 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Cu2SiTe3

MP-ID

mp-675120

Elements

Sites

Density

5.7371

g/cm³

Volume

311.42

Å³

Cell a

7.2544

Cell b

7.2544

Cell c

7.2458

α Angle

80.66

β Angle

80.66

γ Angle

120.25

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
14.75	6.0043	2.8	(1,0,0)
19.16	4.6332	1.1	(1,-1,1)
26.00	3.4274	1.3	(1,0,2)
26.02	3.4251	50.1	(0,0,2)
26.08	3.4166	100.0	(2,-1,1)
26.08	3.4164	50.7	(1,1,0)
30.11	2.9680	17.2	(2,-1,-1)
30.34	2.9461	8.3	(1,1,2)
43.06	2.1006	22.3	(1,1,-2)
43.14	2.0968	22.2	(3,-3,0)
43.23	2.0929	44.1	(2,-1,3)
43.31	2.0889	43.7	(3,0,1)
51.00	1.7907	15.8	(2,-1,-3)
51.07	1.7883	15.2	(3,-3,2)
51.08	1.7882	15.0	(3,0,-1)
51.11	1.7870	15.5	(4,-2,0)
51.30	1.7811	7.6	(1,1,4)
51.37	1.7787	15.1	(3,0,3)
51.41	1.7774	7.3	(2,2,2)
53.51	1.7125	1.8	(0,0,4)
53.65	1.7083	3.5	(4,-2,2)
53.66	1.7082	1.8	(2,2,0)
62.60	1.4840	14.1	(4,-2,-2)
63.11	1.4731	6.8	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.10951

eV/atom

Energy/atom

-17.89601

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-17.8960

eV/atom

Volume/atom

25.95

Å³

c/a Ratio

0.9988

Electronic Properties

Metallic

Non-metal

Band Gap

0.160

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

51.832

GPa

G_VRH

24.981

GPa

Young's Modulus E

64.570

GPa

Poisson Ratio ν

0.292

Pugh Ratio K/G

2.075

Vickers Hardness Est.

2.594

GPa

Ductility

Brittle

Anisotropy

0.655

Lame λ

35.178

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6550

Homogeneous Poisson ν

0.2920

Debye Temperature

354.3

Sound Velocity

2,328.6

m/s

Homogeneity

0.2920

Related Tasks

Related computation task IDs (2)

aaacbxzl aaaekqmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675120

Reference Citation

The crystal structure and related material properties of Cu2SiTe3 were obtained from the Materials Project database (MP-ID: mp-675120, 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_Cu2SiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25440423
_cell_length_b   7.25440423
_cell_length_c   7.24582500
_cell_angle_alpha   80.65588644
_cell_angle_beta   80.65588644
_cell_angle_gamma   120.24562366
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2SiTe3
_chemical_formula_sum   'Cu4 Si2 Te6'
_cell_volume   311.42485581
_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  0.16371045  0.99153312  0.00442442  1.0
  Cu  Cu1  1  0.83875590  0.34001349  0.00238829  1.0
  Cu  Cu2  1  0.99153312  0.16371045  0.50442442  1.0
  Cu  Cu3  1  0.34001349  0.83875590  0.50238829  1.0
  Si  Si4  1  0.51506869  0.68238989  0.98594905  1.0
  Si  Si5  1  0.68238989  0.51506869  0.48594905  1.0
  Te  Te6  1  0.54318112  0.37254169  0.87128182  1.0
  Te  Te7  1  0.88356022  0.05052698  0.87845737  1.0
  Te  Te8  1  0.05052698  0.88356022  0.37845737  1.0
  Te  Te9  1  0.21587448  0.70890197  0.87393605  1.0
  Te  Te10  1  0.37254169  0.54318112  0.37128182  1.0
  Te  Te11  1  0.70890197  0.21587448  0.37393605  1.0

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