Basic Information
Formula
Si(CO)2
MP-ID
mp-1001082
Elements
3
Sites
10
Density
2.1397
g/cm³
Volume
130.54
ų
Cell a
7.4387
Å
Cell b
7.4387
Å
Cell c
7.4387
Å
α Angle
157.49
°
β Angle
123.58
°
γ Angle
61.51
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 13.85 | 6.3924 | 64.9 | (1,1,-1) |
| 14.37 | 6.1617 | 2.8 | (0,1,-1) |
| 25.33 | 3.5161 | 47.4 | (1,-1,1) |
| 27.91 | 3.1962 | 1.3 | (2,2,-2) |
| 28.98 | 3.0808 | 7.1 | (0,2,-2) |
| 31.59 | 2.8319 | 100.0 | (1,0,-1) |
| 36.30 | 2.4748 | 2.0 | (2,0,-1) |
| 37.42 | 2.4030 | 8.3 | (2,3,-3) |
| 37.48 | 2.3998 | 1.0 | (2,1,-2) |
| 38.05 | 2.3651 | 30.1 | (1,3,-3) |
| 40.92 | 2.2055 | 14.8 | (2,-1,0) |
| 42.42 | 2.1308 | 3.7 | (3,3,-3) |
| 44.06 | 2.0555 | 6.3 | (3,1,-2) |
| 44.09 | 2.0539 | 1.1 | (0,3,-3) |
| 45.78 | 1.9821 | 30.4 | (3,0,-1) |
| 51.71 | 1.7678 | 4.6 | (3,4,-4) |
| 52.02 | 1.7581 | 3.5 | (2,-2,2) |
| 53.00 | 1.7279 | 5.2 | (1,4,-4) |
| 54.10 | 1.6951 | 1.8 | (1,-3,3) |
| 54.47 | 1.6845 | 6.4 | (4,1,-2) |
| 57.68 | 1.5981 | 2.2 | (4,4,-4) |
| 58.24 | 1.5842 | 5.9 | (4,0,-1) |
| 59.82 | 1.5461 | 3.6 | (4,3,-4) |
| 60.06 | 1.5404 | 8.5 | (0,4,-4) |
Energy Properties
Formation Energy/atom
-0.47112
eV/atom
Energy/atom
-7.22776
eV/atom
Energy above Hull
1.4926
eV/atom
Uncorrected Energy
-6.9530
eV/atom
Volume/atom
13.05
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
0.0008
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
C · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.600
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.215
Family
C-rich Multi-Component
Matrix Element
C · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001082
Reference Citation
The crystal structure and related material properties of Si(CO)2 were obtained from the Materials Project database (MP-ID: mp-1001082, 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_Si(CO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43869168
_cell_length_b 7.43869168
_cell_length_c 7.43869168
_cell_angle_alpha 157.48760350
_cell_angle_beta 123.58289453
_cell_angle_gamma 61.51428932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si(CO)2
_chemical_formula_sum 'Si2 C4 O4'
_cell_volume 130.54409679
_cell_formula_units_Z 2
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 0.62293000 0.12293000 0.50000000 1.0
Si Si1 1 0.37707000 0.87707000 0.50000000 1.0
C C2 1 0.91686300 0.91686300 0.00000000 1.0
C C3 1 0.14334100 0.00000000 0.14334100 1.0
C C4 1 0.08313700 0.08313700 0.00000000 1.0
C C5 1 0.85665900 0.00000000 0.85665900 1.0
O O6 1 0.66517400 0.00000000 0.66517400 1.0
O O7 1 0.18024300 0.18024300 0.00000000 1.0
O O8 1 0.81975700 0.81975700 0.00000000 1.0
O O9 1 0.33482600 0.00000000 0.33482600 1.0
