Si
传统材料 TRAMP-ID: mp-1014212 · Space group: Im-3m (#229)
Basic Information
Formula
Si
MP-ID
mp-1014212
Elements
1
Sites
1
Density
3.3641
g/cm³
Volume
13.86
ų
Cell a
2.6212
Å
Cell b
2.6212
Å
Cell c
2.6212
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 3)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 42.23 | 2.1402 | 100.0 | (1,0,0) |
| 61.25 | 1.5133 | 16.2 | (1,1,-1) |
| 77.20 | 1.2356 | 33.8 | (1,1,0) |
Energy Properties
Formation Energy/atom
0.52550
eV/atom
Energy/atom
-8.24827
eV/atom
Energy above Hull
0.5255
eV/atom
Uncorrected Energy
-4.8998
eV/atom
Volume/atom
13.86
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
92.478
GPa
GVRH
-22.024
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-4.199
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
4.609
Lame λ
107.161
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
1.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Pure Metal
Matrix Element
Si · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014212
Reference Citation
The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-1014212, 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
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62115688
_cell_length_b 2.62115688
_cell_length_c 2.62115688
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si1
_cell_volume 13.86299778
_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 -0.00000000 0.00000000 -0.00000000 1.0
