Si2O
Traditional Materials TRAMP-ID: mp-1063118 · Space group: Cm (#8)
Basic Information
Formula
Si2O
MP-ID
mp-1063118
Elements
2
Sites
3
Density
2.7092
g/cm³
Volume
44.24
ų
Cell a
3.8414
Å
Cell b
3.8414
Å
Cell c
4.4569
Å
α Angle
68.00
°
β Angle
68.00
°
γ Angle
47.49
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 21.86 | 4.0667 | 33.4 | (0,0,1) |
| 27.48 | 3.2463 | 20.7 | (1,1,1) |
| 27.81 | 3.2084 | 100.0 | (1,1,0) |
| 32.12 | 2.7866 | 36.8 | (1,0,0) |
| 35.68 | 2.5167 | 88.2 | (1,0,1) |
| 41.74 | 2.1639 | 13.1 | (1,1,2) |
| 42.43 | 2.1304 | 18.1 | (1,1,-1) |
| 42.46 | 2.1291 | 9.9 | (1,0,-1) |
| 44.56 | 2.0333 | 1.1 | (0,0,2) |
| 49.01 | 1.8587 | 27.7 | (2,1,1) |
| 50.66 | 1.8021 | 40.0 | (1,0,2) |
| 51.98 | 1.7593 | 32.4 | (2,1,0) |
| 52.02 | 1.7579 | 20.3 | (2,2,1) |
| 56.49 | 1.6291 | 3.6 | (2,1,2) |
| 56.71 | 1.6231 | 7.9 | (2,2,2) |
| 59.79 | 1.5468 | 17.3 | (1,-1,0) |
| 61.00 | 1.5190 | 26.8 | (1,0,-2) |
| 62.53 | 1.4855 | 12.2 | (1,1,3) |
| 63.39 | 1.4673 | 7.0 | (1,1,-2) |
| 64.39 | 1.4470 | 5.8 | (2,1,-1) |
| 64.45 | 1.4457 | 3.8 | (1,-1,1) |
| 67.02 | 1.3964 | 2.0 | (2,0,1) |
| 67.19 | 1.3933 | 12.3 | (2,0,0) |
| 69.32 | 1.3556 | 6.5 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.83795
eV/atom
Energy/atom
-6.10415
eV/atom
Energy above Hull
0.7985
eV/atom
Uncorrected Energy
-5.8752
eV/atom
Volume/atom
14.75
ų
c/a Ratio
1.1602
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1063118
Reference Citation
The crystal structure and related material properties of Si2O were obtained from the Materials Project database (MP-ID: mp-1063118, 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_Si2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84139795
_cell_length_b 3.84139795
_cell_length_c 4.45685965
_cell_angle_alpha 68.00376448
_cell_angle_beta 68.00376448
_cell_angle_gamma 47.48871376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2O
_chemical_formula_sum 'Si2 O1'
_cell_volume 44.23543797
_cell_formula_units_Z 1
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 0.65235700 0.65235700 0.93774900 1.0
Si Si1 1 0.28887100 0.28887100 0.20624100 1.0
O O2 1 0.72547200 0.72547200 0.51601000 1.0
