SiO2

Elasticity Data ELA

MP-ID: mp-972808 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

SiO2

MP-ID

mp-972808

Elements

Sites

Density

2.3004

g/cm³

Volume

173.49

Å³

Cell a

8.0178

Cell b

4.8643

Cell c

4.9927

α Angle

62.99

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
19.96	4.4482	69.3	(0,0,1)
20.49	4.3338	56.3	(0,1,0)
21.15	4.2008	30.3	(0,1,1)
22.17	4.0089	100.0	(2,0,0)
22.86	3.8897	45.1	(1,0,1)
23.33	3.8125	57.1	(1,1,0)
23.91	3.7210	58.5	(1,1,1)
30.01	2.9780	10.3	(2,0,1)
30.37	2.9429	33.6	(2,1,0)
30.83	2.9002	32.0	(2,1,1)
34.85	2.5743	28.4	(0,1,-1)
36.06	2.4909	24.5	(0,1,2)
36.66	2.4511	2.0	(1,1,-1)
37.82	2.3787	11.4	(1,1,2)
38.71	2.3260	7.7	(1,2,1)
39.33	2.2909	3.5	(3,0,1)
39.62	2.2748	3.6	(3,1,0)
39.98	2.2549	8.5	(3,1,1)
41.68	2.1669	1.5	(0,2,0)
41.70	2.1662	4.9	(2,1,-1)
42.16	2.1432	3.9	(1,0,2)
42.74	2.1157	2.7	(2,1,2)
43.07	2.1004	3.2	(0,2,2)
43.25	2.0919	4.5	(1,2,0)

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Energy Properties

Formation Energy/atom

-3.25088

eV/atom

Energy/atom

-8.35796

eV/atom

Energy above Hull

0.0163

eV/atom

Uncorrected Energy

-7.9000

eV/atom

Volume/atom

14.46

Å³

c/a Ratio

0.6227

Electronic Properties

Metallic

Non-metal

Band Gap

5.588

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

25.788

GPa

G_VRH

36.205

GPa

Young's Modulus E

73.989

GPa

Poisson Ratio ν

0.022

Pugh Ratio K/G

0.712

Vickers Hardness Est.

21.283

GPa

Ductility

Ductile

Anisotropy

0.651

Lame λ

1.651

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 A^U

0.6510

Homogeneous Poisson ν

0.0220

Debye Temperature

678.3

Sound Velocity

4,308.6

m/s

Homogeneity

0.0220

Related Tasks

Related computation task IDs (3)

aaacdjci aaacdjdx aaaclodr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972808

Reference Citation

The crystal structure and related material properties of SiO2 were obtained from the Materials Project database (MP-ID: mp-972808, 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_SiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01779400
_cell_length_b   4.86432800
_cell_length_c   4.99272001
_cell_angle_alpha   62.99153067
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiO2
_chemical_formula_sum   'Si4 O8'
_cell_volume   173.48547723
_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  0.06243500  0.43991600  0.36400700  1.0
  Si  Si1  1  0.43615700  0.23512300  0.28913100  1.0
  Si  Si2  1  0.56243500  0.56008400  0.63599300  1.0
  Si  Si3  1  0.93615700  0.76487700  0.71086900  1.0
  O  O4  1  0.07154400  0.58474500  0.60188200  1.0
  O  O5  1  0.24935700  0.35267200  0.30248800  1.0
  O  O6  1  0.44400000  0.86518100  0.50235300  1.0
  O  O7  1  0.48140700  0.29946200  0.94624900  1.0
  O  O8  1  0.57154400  0.41525500  0.39811800  1.0
  O  O9  1  0.74935700  0.64732800  0.69751200  1.0
  O  O10  1  0.94400000  0.13481900  0.49764700  1.0
  O  O11  1  0.98140700  0.70053800  0.05375100  1.0

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