Cu3Si

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972828 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cu3Si

MP-ID

mp-972828

Elements

Sites

Density

7.8410

g/cm³

Volume

46.32

Å³

Cell a

4.3920

Cell b

4.3920

Cell c

4.3920

α Angle

131.66

β Angle

131.66

γ Angle

70.77

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 12)

2θ	d (Å)	I	hkl
24.87	3.5806	3.3	(1,1,-1)
27.76	3.2141	10.1	(1,0,-1)
35.29	2.5433	2.8	(1,-1,0)
43.65	2.0735	100.0	(2,0,-1)
45.61	1.9889	2.6	(2,1,-2)
50.77	1.7984	31.2	(1,-1,1)
51.01	1.7903	15.4	(2,2,-2)
57.33	1.6071	1.2	(2,0,-2)
58.84	1.5694	2.3	(2,-1,-1)
70.61	1.3339	1.2	(3,0,-2)
74.64	1.2716	9.1	(2,-2,0)
74.83	1.2688	18.0	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.03879

eV/atom

Energy/atom

-10.36733

eV/atom

Energy above Hull

0.0343

eV/atom

Uncorrected Energy

-10.3673

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

136.430

GPa

G_VRH

53.369

GPa

Young's Modulus E

141.638

GPa

Poisson Ratio ν

0.327

Pugh Ratio K/G

2.556

Vickers Hardness Est.

3.832

GPa

Ductility

Brittle

Anisotropy

0.322

Lame λ

100.851

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.909

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3220

Homogeneous Poisson ν

0.3270

Debye Temperature

384.7

Sound Velocity

2,924.3

m/s

Homogeneity

0.3270

Related Tasks

Related computation task IDs (5)

aaadnrdf aaadupxz aaaekxbe aaaetrva aaafxcig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972828

Reference Citation

The crystal structure and related material properties of Cu3Si were obtained from the Materials Project database (MP-ID: mp-972828, 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…

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Raw CIF Data

# generated using pymatgen
data_Cu3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39194586
_cell_length_b   4.39194586
_cell_length_c   4.39194586
_cell_angle_alpha   131.65709921
_cell_angle_beta   131.65709921
_cell_angle_gamma   70.77114355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Si
_chemical_formula_sum   'Cu3 Si1'
_cell_volume   46.32071960
_cell_formula_units_Z   1
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  0.75000000  0.25000000  0.49999900  1.0
  Cu  Cu1  1  0.25000000  0.75000000  0.49999900  1.0
  Cu  Cu2  1  0.50000100  0.50000100  -0.00000000  1.0
  Si  Si3  1  -0.00000000  -0.00000000  0.00000000  1.0

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