MgSi
传统材料 TRAMP-ID: mp-1073730 · Space group: P1 (#1)
Basic Information
Formula
MgSi
MP-ID
mp-1073730
Elements
2
Sites
12
Density
2.2262
g/cm³
Volume
234.47
ų
Cell a
4.7504
Å
Cell b
5.0966
Å
Cell c
10.3582
Å
α Angle
98.61
°
β Angle
101.52
°
γ Angle
102.94
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 17.85 | 4.9684 | 18.1 | (0,0,2) |
| 18.24 | 4.8631 | 32.8 | (0,1,0) |
| 18.61 | 4.7681 | 13.1 | (0,1,-1) |
| 19.62 | 4.5250 | 8.8 | (1,0,-1) |
| 19.76 | 4.4921 | 6.5 | (1,0,0) |
| 21.92 | 4.0544 | 31.2 | (0,1,1) |
| 22.84 | 3.8941 | 16.3 | (0,1,-2) |
| 23.26 | 3.8243 | 25.8 | (1,0,-2) |
| 23.63 | 3.7654 | 20.2 | (1,0,1) |
| 24.47 | 3.6380 | 4.3 | (1,-1,-1) |
| 25.25 | 3.5267 | 2.5 | (1,-1,1) |
| 26.92 | 3.3123 | 5.9 | (0,0,3) |
| 28.17 | 3.1680 | 3.4 | (0,1,2) |
| 29.17 | 3.0616 | 28.9 | (1,1,-1) |
| 29.37 | 3.0407 | 14.8 | (0,1,-3) |
| 29.37 | 3.0406 | 22.0 | (1,0,-3) |
| 29.87 | 2.9913 | 18.4 | (1,0,2) |
| 30.07 | 2.9721 | 26.1 | (1,-1,2) |
| 30.42 | 2.9383 | 7.7 | (1,1,0) |
| 30.69 | 2.9137 | 5.9 | (1,1,-2) |
| 34.17 | 2.6241 | 4.0 | (1,1,1) |
| 34.64 | 2.5892 | 8.5 | (1,1,-3) |
| 34.95 | 2.5672 | 100.0 | (1,-1,-3) |
| 35.77 | 2.5102 | 17.5 | (0,1,3) |
Energy Properties
Formation Energy/atom
0.15261
eV/atom
Energy/atom
-3.37528
eV/atom
Energy above Hull
0.2341
eV/atom
Uncorrected Energy
-3.4108
eV/atom
Volume/atom
19.54
ų
c/a Ratio
2.1805
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0115
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.678
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073730
Reference Citation
The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073730, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75043200
_cell_length_b 5.09655501
_cell_length_c 10.35814783
_cell_angle_alpha 98.60665237
_cell_angle_beta 101.52313027
_cell_angle_gamma 102.94007515
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg6 Si6'
_cell_volume 234.47075260
_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
Mg Mg0 1 0.83979200 0.50060400 0.14333700 1.0
Mg Mg1 1 0.07896300 0.90984900 0.82809400 1.0
Mg Mg2 1 0.59550000 0.98371300 0.56501300 1.0
Mg Mg3 1 0.19550800 0.32602300 0.45595200 1.0
Mg Mg4 1 0.67954200 0.35493300 0.84971900 1.0
Mg Mg5 1 0.28200100 0.07679400 0.16545800 1.0
Si Si6 1 0.42311100 0.65754800 0.29769700 1.0
Si Si7 1 0.79971300 0.53478100 0.56833300 1.0
Si Si8 1 0.28860700 0.55126700 0.99235600 1.0
Si Si9 1 0.69179800 0.95051100 0.00356200 1.0
Si Si10 1 0.99063000 0.77793000 0.40124400 1.0
Si Si11 1 0.13490500 0.37598800 0.72935400 1.0
