Navigation

HEAS Data Platform · Materials Science Database

Si

Elasticity Data ELA

MP-ID: mp-971661 · Space group: I-43m (#217)

Basic Information

Formula
Si
MP-ID
mp-971661
Elements
1
Sites
23
Density
2.1131
g/cm³
Volume
507.63
ų
Cell a
8.7041
Å
Cell b
8.7041
Å
Cell c
8.7041
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.45 7.1068 3.3 (1,0,0)
17.65 5.0253 62.2 (1,1,-1)
21.66 4.1031 80.5 (1,1,0)
25.06 3.5534 1.3 (2,0,0)
30.82 2.9014 35.8 (1,1,1)
33.36 2.6861 100.0 (2,1,0)
35.73 2.5127 6.6 (2,2,-2)
37.98 2.3690 17.4 (2,2,-1)
40.12 2.2474 1.3 (3,1,-1)
42.17 2.1428 4.8 (2,1,1)
44.14 2.0516 20.7 (2,2,0)
46.05 1.9711 20.0 (3,1,0)
49.68 1.8350 39.9 (3,2,-1)
51.43 1.7767 49.4 (4,0,0)
53.14 1.7237 14.3 (2,2,1)
54.80 1.6751 5.6 (3,1,1)
56.44 1.6304 56.9 (3,2,0)
59.62 1.5508 1.1 (4,1,0)
61.17 1.5152 3.1 (3,3,-1)
65.69 1.4214 2.5 (3,2,1)
67.16 1.3938 6.2 (5,1,-1)
68.62 1.3677 7.2 (4,1,1)
70.06 1.3431 3.6 (4,2,0)
71.49 1.3197 7.5 (5,2,-2)
Get direct link

Energy Properties

Formation Energy/atom
0.10748
eV/atom
Energy/atom
-8.66629
eV/atom
Energy above Hull
0.1075
eV/atom
Uncorrected Energy
-8.6663
eV/atom
Volume/atom
22.07
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.331
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
79.715
GPa
GVRH
47.329
GPa
Young's Modulus E
118.529
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.684
Vickers Hardness Est.
7.377
GPa
Ductility
Ductile
Anisotropy
0.011
Lame λ
48.162
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
0.0110
Homogeneous Poisson ν
0.2520
Debye Temperature
557.6
K
Sound Velocity
5,255.5
m/s
Homogeneity
0.2520

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-971661
Reference Citation

The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-971661, 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   8.70406569
_cell_length_b   8.70406569
_cell_length_c   8.70406569
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si
_chemical_formula_sum   Si23
_cell_volume   507.62685496
_cell_formula_units_Z   23
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  0.83065879  0.55862766  0.55862766  1.0
  Si  Si1  1  0.16934121  0.72796787  0.72796787  1.0
  Si  Si2  1  -0.00000000  0.44137234  0.27203213  1.0
  Si  Si3  1  0.55862766  0.55862766  0.83065879  1.0
  Si  Si4  1  -0.00000000  0.27203213  0.44137234  1.0
  Si  Si5  1  0.72796787  0.72796787  0.16934121  1.0
  Si  Si6  1  0.44137234  0.27203213  0.00000000  1.0
  Si  Si7  1  0.27203213  0.44137234  -0.00000000  1.0
  Si  Si8  1  0.55862766  0.83065879  0.55862766  1.0
  Si  Si9  1  0.27203213  -0.00000000  0.44137234  1.0
  Si  Si10  1  0.44137234  -0.00000000  0.27203213  1.0
  Si  Si11  1  0.72796787  0.16934121  0.72796787  1.0
  Si  Si12  1  -0.00000000  -0.00000000  0.00000000  1.0
  Si  Si13  1  0.72848124  0.72848124  0.72848124  1.0
  Si  Si14  1  0.27151876  0.00000000  0.00000000  1.0
  Si  Si15  1  0.00000000  0.27151876  -0.00000000  1.0
  Si  Si16  1  -0.00000000  0.00000000  0.27151876  1.0
  Si  Si17  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si18  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si19  1  0.75000000  0.50000000  0.25000000  1.0
  Si  Si20  1  0.25000000  0.50000000  0.75000000  1.0
  Si  Si21  1  0.50000000  0.25000000  0.75000000  1.0
  Si  Si22  1  0.50000000  0.75000000  0.25000000  1.0
Get direct link