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HEAS Data Platform · Materials Science Database

SiO2

传统材料 TRA

MP-ID: mp-638049 · Space group: F4_132 (#210)

Materials Project API

Basic Information

Formula
SiO2
MP-ID
mp-638049
Elements
2
Sites
36
Density
3.0948
g/cm³
Volume
386.86
ų
Cell a
8.1788
Å
Cell b
8.1788
Å
Cell c
8.1788
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.26 6.6780 2.7 (1,1,1)
21.73 4.0894 100.0 (2,1,1)
25.54 3.4875 25.9 (2,2,1)
26.70 3.3390 5.3 (2,2,2)
30.92 2.8917 32.2 (2,2,0)
33.78 2.6536 11.2 (3,2,2)
34.68 2.5864 49.2 (3,2,1)
38.12 2.3610 7.5 (3,3,2)
40.53 2.2260 33.1 (3,3,3)
44.30 2.0447 18.5 (4,2,2)
46.45 1.9551 6.2 (4,3,2)
47.14 1.9278 2.3 (4,3,3)
51.83 1.7639 3.8 (4,4,3)
52.48 1.7437 1.5 (4,4,2)
55.00 1.6695 47.1 (4,4,4)
56.85 1.6197 13.4 (5,3,3)
57.45 1.6040 27.4 (5,3,2)
59.84 1.5457 14.2 (5,4,3)
61.59 1.5058 2.8 (5,4,4)
64.44 1.4458 16.9 (4,4,0)
66.13 1.4131 1.2 (5,5,3)
66.68 1.4027 2.0 (5,5,4)
68.88 1.3631 11.8 (5,5,2)
70.51 1.3356 1.4 (6,3,2)
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Energy Properties

Formation Energy/atom
-1.52807
eV/atom
Energy/atom
-6.63515
eV/atom
Energy above Hull
1.7448
eV/atom
Uncorrected Energy
-6.1772
eV/atom
Volume/atom
10.75
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0052
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (2)
aaabokrb aaaeamat

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-638049
Reference Citation

The crystal structure and related material properties of SiO2 were obtained from the Materials Project database (MP-ID: mp-638049, 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

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   8.17881564
_cell_length_b   8.17881564
_cell_length_c   8.17881564
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiO2
_chemical_formula_sum   'Si12 O24'
_cell_volume   386.86216534
_cell_formula_units_Z   12
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  0.36661400  0.12500000  0.62500000  1.0
  Si  Si1  1  0.88338600  0.12500000  0.36661400  1.0
  Si  Si2  1  0.12500000  0.62500000  0.36661400  1.0
  Si  Si3  1  0.36661400  0.88338600  0.12500000  1.0
  Si  Si4  1  0.12500000  0.88338600  0.62500000  1.0
  Si  Si5  1  0.12500000  0.36661400  0.88338600  1.0
  Si  Si6  1  0.62500000  0.88338600  0.36661400  1.0
  Si  Si7  1  0.62500000  0.12500000  0.88338600  1.0
  Si  Si8  1  0.88338600  0.62500000  0.12500000  1.0
  Si  Si9  1  0.62500000  0.36661400  0.12500000  1.0
  Si  Si10  1  0.88338600  0.36661400  0.62500000  1.0
  Si  Si11  1  0.36661400  0.62500000  0.88338600  1.0
  O  O12  1  0.28797300  0.96202700  0.62500000  1.0
  O  O13  1  0.28797300  0.62500000  0.12500000  1.0
  O  O14  1  0.96202700  0.28797300  0.12500000  1.0
  O  O15  1  0.65814300  0.34185700  0.34185700  1.0
  O  O16  1  0.90814300  0.59185700  0.90814300  1.0
  O  O17  1  0.59185700  0.90814300  0.59185700  1.0
  O  O18  1  0.96202700  0.12500000  0.62500000  1.0
  O  O19  1  0.34185700  0.65814300  0.65814300  1.0
  O  O20  1  0.28797300  0.12500000  0.96202700  1.0
  O  O21  1  0.12500000  0.28797300  0.62500000  1.0
  O  O22  1  0.65814300  0.65814300  0.34185700  1.0
  O  O23  1  0.59185700  0.90814300  0.90814300  1.0
  O  O24  1  0.12500000  0.62500000  0.96202700  1.0
  O  O25  1  0.34185700  0.34185700  0.65814300  1.0
  O  O26  1  0.90814300  0.90814300  0.59185700  1.0
  O  O27  1  0.34185700  0.65814300  0.34185700  1.0
  O  O28  1  0.65814300  0.34185700  0.65814300  1.0
  O  O29  1  0.62500000  0.12500000  0.28797300  1.0
  O  O30  1  0.12500000  0.96202700  0.28797300  1.0
  O  O31  1  0.59185700  0.59185700  0.90814300  1.0
  O  O32  1  0.62500000  0.96202700  0.12500000  1.0
  O  O33  1  0.96202700  0.62500000  0.28797300  1.0
  O  O34  1  0.90814300  0.59185700  0.59185700  1.0
  O  O35  1  0.62500000  0.28797300  0.96202700  1.0
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