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Si

Elasticity Data ELA

MP-ID: mp-165 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Si
MP-ID
mp-165
Elements
1
Sites
4
Density
2.3173
g/cm³
Volume
80.50
ų
Cell a
3.8313
Å
Cell b
3.8313
Å
Cell c
6.3326
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
26.87 3.3180 57.9 (1,0,-1,0)
26.87 3.3180 57.9 (1,-1,0,0)
26.87 3.3180 57.9 (0,1,-1,0)
28.18 3.1663 100.0 (0,0,0,2)
30.41 2.9390 18.2 (1,-1,0,1)
30.41 2.9390 18.2 (1,0,-1,1)
30.41 2.9390 18.2 (0,1,-1,-1)
30.41 2.9390 18.2 (1,0,-1,-1)
30.41 2.9390 18.2 (0,1,-1,1)
30.41 2.9390 18.2 (1,-1,0,-1)
39.33 2.2907 9.5 (1,-1,0,2)
39.33 2.2907 9.5 (1,0,-1,2)
39.33 2.2907 9.5 (0,1,-1,-2)
39.33 2.2907 9.5 (1,0,-1,-2)
39.33 2.2907 9.5 (0,1,-1,2)
39.33 2.2907 9.5 (1,-1,0,-2)
47.46 1.9157 43.4 (2,-1,-1,0)
47.46 1.9157 43.4 (1,1,-2,0)
47.46 1.9157 43.4 (1,-2,1,0)
51.30 1.7810 22.1 (1,-1,0,3)
51.30 1.7810 22.1 (1,0,-1,3)
51.30 1.7810 22.1 (0,1,-1,-3)
51.30 1.7810 22.1 (1,0,-1,-3)
51.30 1.7810 22.1 (0,1,-1,3)
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Energy Properties

Formation Energy/atom
0.01361
eV/atom
Energy/atom
-8.76016
eV/atom
Energy above Hull
0.0136
eV/atom
Uncorrected Energy
-8.7602
eV/atom
Volume/atom
20.13
ų
c/a Ratio
1.6529

Electronic Properties

Metallic
Non-metal
Band Gap
0.453
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
88.815
GPa
GVRH
61.322
GPa
Young's Modulus E
149.548
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.448
Vickers Hardness Est.
11.407
GPa
Ductility
Ductile
Anisotropy
0.215
Lame λ
47.934
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 1.000
Element Family
Metalloid-Nonmetal
Solute Fraction
0.000
Interstitial Fraction
1.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2150
Homogeneous Poisson ν
0.2190
Debye Temperature
622.7
K
Sound Velocity
5,691.1
m/s
Homogeneity
0.2190

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-165
Reference Citation

The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-165, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83132107
_cell_length_b   3.83131386
_cell_length_c   6.33262200
_cell_angle_alpha   90.00070882
_cell_angle_beta   89.99931893
_cell_angle_gamma   119.99994035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si
_chemical_formula_sum   Si4
_cell_volume   80.50275362
_cell_formula_units_Z   4
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  0.66668300  0.33331700  0.50001200  1.0
  Si  Si1  1  0.00001500  0.99998500  0.00000900  1.0
  Si  Si2  1  0.66668300  0.33331800  0.87399300  1.0
  Si  Si3  1  0.00002000  0.99998100  0.37398600  1.0
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