SiO2
传统材料 TRAMP-ID: mp-638035 · Space group: R-3c (#167)
Basic Information
Formula
SiO2
MP-ID
mp-638035
Elements
2
Sites
18
Density
3.2221
g/cm³
Volume
185.79
ų
Cell a
6.5700
Å
Cell b
6.5700
Å
Cell c
6.5700
Å
α Angle
112.88
°
β Angle
112.88
°
γ Angle
112.88
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.19 | 5.4747 | 22.4 | (1,0,-1) |
| 28.23 | 3.1608 | 36.9 | (2,-1,-1) |
| 29.98 | 2.9808 | 31.1 | (2,0,-1) |
| 34.73 | 2.5827 | 100.0 | (1,1,0) |
| 38.10 | 2.3618 | 8.3 | (2,1,-2) |
| 38.54 | 2.3358 | 7.0 | (2,0,0) |
| 42.06 | 2.1485 | 1.6 | (2,1,-1) |
| 48.46 | 1.8785 | 2.3 | (3,0,-1) |
| 48.46 | 1.8785 | 1.2 | (1,0,-3) |
| 49.98 | 1.8249 | 11.3 | (3,0,-3) |
| 51.43 | 1.7768 | 6.4 | (2,2,-2) |
| 53.90 | 1.7009 | 1.9 | (2,1,0) |
| 53.94 | 1.6998 | 6.3 | (3,1,-3) |
| 54.28 | 1.6901 | 4.1 | (3,1,-2) |
| 56.70 | 1.6234 | 1.1 | (4,-1,-2) |
| 58.39 | 1.5804 | 20.2 | (4,-2,-2) |
| 58.39 | 1.5804 | 10.1 | (2,2,-4) |
| 59.70 | 1.5489 | 5.2 | (4,-1,-1) |
| 59.70 | 1.5489 | 2.6 | (1,1,-4) |
| 61.95 | 1.4978 | 6.4 | (3,1,-1) |
| 61.99 | 1.4971 | 17.1 | (4,0,-3) |
| 62.30 | 1.4904 | 2.5 | (4,-2,0) |
| 62.30 | 1.4904 | 5.1 | (4,0,-2) |
| 64.84 | 1.4381 | 11.9 | (3,2,-3) |
Energy Properties
Formation Energy/atom
-1.44249
eV/atom
Energy/atom
-6.54957
eV/atom
Energy above Hull
1.8303
eV/atom
Uncorrected Energy
-6.0916
eV/atom
Volume/atom
10.32
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
0.2031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001090
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
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-638035
Reference Citation
The crystal structure and related material properties of SiO2 were obtained from the Materials Project database (MP-ID: mp-638035, 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 6.56997361
_cell_length_b 6.56997361
_cell_length_c 6.56997317
_cell_angle_alpha 112.87502521
_cell_angle_beta 112.87502521
_cell_angle_gamma 112.87503146
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si6 O12'
_cell_volume 185.79120218
_cell_formula_units_Z 6
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 0.57760600 0.75000000 0.92239400 1.0
Si Si1 1 0.42239400 0.25000000 0.07760600 1.0
Si Si2 1 0.07760600 0.42239400 0.25000000 1.0
Si Si3 1 0.75000000 0.92239400 0.57760600 1.0
Si Si4 1 0.92239400 0.57760600 0.75000000 1.0
Si Si5 1 0.25000000 0.07760600 0.42239400 1.0
O O6 1 0.00000000 0.00000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.62833700 0.87166300 0.75000000 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.50000000 0.00000000 0.00000000 1.0
O O11 1 0.75000000 0.62833700 0.87166300 1.0
O O12 1 0.87166300 0.75000000 0.62833700 1.0
O O13 1 0.37166300 0.12833700 0.25000000 1.0
O O14 1 0.25000000 0.37166300 0.12833700 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.12833700 0.25000000 0.37166300 1.0
O O17 1 0.50000000 0.50000000 0.00000000 1.0
