SiO2
传统材料 TRAMP-ID: mp-638038 · Space group: P4/nbm (#125)
Basic Information
Formula
SiO2
MP-ID
mp-638038
Elements
2
Sites
24
Density
1.9952
g/cm³
Volume
400.04
ų
Cell a
9.7156
Å
Cell b
9.7156
Å
Cell c
4.2380
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.89 | 6.8700 | 100.0 | (1,1,0) |
| 18.26 | 4.8578 | 85.0 | (2,0,0) |
| 20.96 | 4.2380 | 53.7 | (0,0,1) |
| 24.68 | 3.6069 | 18.5 | (1,1,1) |
| 25.94 | 3.4350 | 3.4 | (2,2,0) |
| 29.06 | 3.0724 | 38.8 | (3,1,0) |
| 29.44 | 3.0338 | 64.9 | (2,1,1) |
| 33.58 | 2.6685 | 7.1 | (2,2,1) |
| 36.11 | 2.4875 | 14.5 | (3,1,1) |
| 39.35 | 2.2900 | 2.1 | (3,3,0) |
| 39.64 | 2.2739 | 4.6 | (3,2,1) |
| 41.57 | 2.1725 | 6.8 | (4,2,0) |
| 42.67 | 2.1190 | 2.0 | (0,0,2) |
| 43.97 | 2.0595 | 6.9 | (4,1,1) |
| 46.77 | 1.9423 | 1.7 | (2,0,2) |
| 47.73 | 1.9054 | 1.8 | (5,1,0) |
| 47.75 | 1.9046 | 14.5 | (2,1,2) |
| 52.67 | 1.7378 | 2.7 | (5,1,1) |
| 53.34 | 1.7175 | 8.8 | (4,4,0) |
| 55.14 | 1.6657 | 1.6 | (3,2,2) |
| 55.34 | 1.6600 | 15.2 | (5,2,1) |
| 56.86 | 1.6193 | 2.5 | (6,0,0) |
| 57.74 | 1.5968 | 13.3 | (4,0,2) |
| 57.94 | 1.5918 | 1.1 | (4,4,1) |
Energy Properties
Formation Energy/atom
-2.02068
eV/atom
Energy/atom
-7.12776
eV/atom
Energy above Hull
1.2522
eV/atom
Uncorrected Energy
-6.6698
eV/atom
Volume/atom
16.67
ų
c/a Ratio
0.4362
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.1524
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002880
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-638038
Reference Citation
The crystal structure and related material properties of SiO2 were obtained from the Materials Project database (MP-ID: mp-638038, 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 9.71563900
_cell_length_b 9.71563900
_cell_length_c 4.23803900
_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 'Si8 O16'
_cell_volume 400.04393267
_cell_formula_units_Z 8
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 0.85119900 0.64880100 0.16954800 1.0
Si Si1 1 0.64880100 0.85119900 0.83045200 1.0
Si Si2 1 0.14880100 0.64880100 0.83045200 1.0
Si Si3 1 0.85119900 0.35119900 0.83045200 1.0
Si Si4 1 0.14880100 0.35119900 0.16954800 1.0
Si Si5 1 0.35119900 0.14880100 0.83045200 1.0
Si Si6 1 0.64880100 0.14880100 0.16954800 1.0
Si Si7 1 0.35119900 0.85119900 0.16954800 1.0
O O8 1 0.50000000 0.81136100 0.00000000 1.0
O O9 1 0.25000000 0.25000000 0.00000000 1.0
O O10 1 0.68863900 0.00000000 0.00000000 1.0
O O11 1 0.81136100 0.50000000 0.00000000 1.0
O O12 1 0.75000000 0.75000000 0.50000000 1.0
O O13 1 0.18863900 0.50000000 0.00000000 1.0
O O14 1 0.25000000 0.75000000 0.50000000 1.0
O O15 1 0.50000000 0.18863900 0.00000000 1.0
O O16 1 0.25000000 0.25000000 0.50000000 1.0
O O17 1 0.00000000 0.31136100 0.00000000 1.0
O O18 1 0.75000000 0.25000000 0.50000000 1.0
O O19 1 0.31136100 0.00000000 0.00000000 1.0
O O20 1 0.25000000 0.75000000 0.00000000 1.0
O O21 1 0.00000000 0.68863900 0.00000000 1.0
O O22 1 0.75000000 0.75000000 0.00000000 1.0
O O23 1 0.75000000 0.25000000 0.00000000 1.0
