SiGe

Elasticity Data ELA

MP-ID: mp-978534 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

SiGe

MP-ID

mp-978534

Elements

Sites

Density

3.9279

g/cm³

Volume

85.17

Å³

Cell a

3.9045

Cell b

3.9045

Cell c

6.4508

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
26.36	3.3814	73.4	(1,0,-1,0)
26.36	3.3814	36.7	(1,-1,0,0)
27.66	3.2254	76.7	(0,0,0,2)
29.83	2.9949	100.0	(1,0,-1,1)
29.83	2.9949	50.0	(1,-1,0,1)
38.58	2.3339	31.1	(1,0,-1,2)
38.58	2.3339	15.5	(1,-1,0,2)
46.52	1.9522	30.0	(1,1,-2,0)
46.52	1.9522	60.0	(2,-1,-1,0)
50.29	1.8145	94.8	(1,0,-1,3)
54.26	1.6907	9.4	(2,0,-2,0)
54.26	1.6907	4.7	(2,-2,0,0)
54.98	1.6701	21.7	(1,1,-2,2)
54.98	1.6701	43.4	(2,-1,-1,2)
56.25	1.6354	16.5	(2,0,-2,1)
56.25	1.6354	8.3	(2,-2,0,1)
57.11	1.6127	3.4	(0,0,0,4)
61.97	1.4974	7.5	(2,0,-2,2)
61.97	1.4974	3.8	(2,-2,0,2)
63.96	1.4556	3.5	(1,0,-1,4)
70.91	1.3291	22.2	(2,0,-2,3)
70.91	1.3291	11.1	(2,-2,0,3)
74.20	1.2780	3.7	(2,1,-3,0)
74.20	1.2780	3.7	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

0.03079

eV/atom

Energy/atom

-11.29208

eV/atom

Energy above Hull

0.0308

eV/atom

Uncorrected Energy

-11.2921

eV/atom

Volume/atom

21.29

Å³

c/a Ratio

1.6522

Electronic Properties

Metallic

Non-metal

Band Gap

0.409

Direct Gap

Yes

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

73.122

GPa

G_VRH

55.607

GPa

Young's Modulus E

133.085

GPa

Poisson Ratio ν

0.197

Pugh Ratio K/G

1.315

Vickers Hardness Est.

12.233

GPa

Ductility

Ductile

Anisotropy

0.204

Lame λ

36.051

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2040

Homogeneous Poisson ν

0.1970

Debye Temperature

445.9

Sound Velocity

4,152.3

m/s

Homogeneity

0.1970

Related Tasks

Related computation task IDs (5)

aaadnymi aaadumfp aaaeluvr aaaetisf aaafizhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978534

Reference Citation

The crystal structure and related material properties of SiGe were obtained from the Materials Project database (MP-ID: mp-978534, 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_SiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90445060
_cell_length_b   3.90445060
_cell_length_c   6.45078300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99997623
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe
_chemical_formula_sum   'Si2 Ge2'
_cell_volume   85.16536904
_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
  Si  Si0  1  0.00000000  0.00000000  0.37460700  1.0
  Si  Si1  1  0.33333400  0.66666600  0.87460800  1.0
  Ge  Ge2  1  0.00000000  0.00000000  0.00039200  1.0
  Ge  Ge3  1  0.33333400  0.66666600  0.50039200  1.0

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