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SiO2

Elasticity Data ELA

MP-ID: mp-6947 · Space group: P4_2/mnm (#136)

Basic Information

Formula
SiO2
MP-ID
mp-6947
Elements
2
Sites
6
Density
4.1342
g/cm³
Volume
48.27
ų
Cell a
4.2332
Å
Cell b
4.2332
Å
Cell c
2.6935
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
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 14)
2θd (Å)Ihkl
29.85 2.9933 100.0 (1,1,0)
39.66 2.2725 24.1 (1,0,1)
45.29 2.0022 40.5 (1,1,1)
48.06 1.8931 15.8 (2,1,0)
59.70 1.5488 60.1 (2,1,1)
62.01 1.4967 20.1 (2,2,0)
69.84 1.3468 10.6 (0,0,2)
70.32 1.3387 6.4 (3,1,0)
72.21 1.3083 1.5 (2,2,1)
76.16 1.2499 28.6 (3,0,1)
77.76 1.2282 11.0 (1,1,2)
80.05 1.1988 2.2 (3,1,1)
85.45 1.1362 1.2 (2,0,2)
89.26 1.0974 3.0 (2,1,2)
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Energy Properties

Formation Energy/atom
-3.07112
eV/atom
Energy/atom
-8.17820
eV/atom
Energy above Hull
0.2017
eV/atom
Uncorrected Energy
-7.7202
eV/atom
Volume/atom
8.04
ų
c/a Ratio
0.6363

Electronic Properties

Metallic
Non-metal
Band Gap
5.016
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
272.328
GPa
GVRH
201.767
GPa
Young's Modulus E
485.419
GPa
Poisson Ratio ν
0.203
Pugh Ratio K/G
1.350
Vickers Hardness Est.
28.404
GPa
Ductility
Ductile
Anisotropy
0.667
Lame λ
137.817
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6670
Homogeneous Poisson ν
0.2030
Debye Temperature
1,476.6
K
Sound Velocity
7,714.8
m/s
Homogeneity
0.2030

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6947
Reference Citation

The crystal structure and related material properties of SiO2 were obtained from the Materials Project database (MP-ID: mp-6947, database version v2026.09.28).

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_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23316900
_cell_length_b   4.23316900
_cell_length_c   2.69349500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiO2
_chemical_formula_sum   'Si2 O4'
_cell_volume   48.26667564
_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  0.50000000  0.50000000  0.50000000  1.0
  Si  Si1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.69316100  0.69316100  0.00000000  1.0
  O  O3  1  0.19316100  0.80683900  0.50000000  1.0
  O  O4  1  0.30683900  0.30683900  0.00000000  1.0
  O  O5  1  0.80683900  0.19316100  0.50000000  1.0
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