MgSi
传统材料 TRAMP-ID: mp-1073857 · Space group: P1 (#1)
Basic Information
Formula
MgSi
MP-ID
mp-1073857
Elements
2
Sites
12
Density
2.2828
g/cm³
Volume
228.66
ų
Cell a
4.4679
Å
Cell b
5.4041
Å
Cell c
10.2969
Å
α Angle
99.08
°
β Angle
94.82
°
γ Angle
109.66
°
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 |
|---|---|---|---|
| 8.79 | 10.0567 | 14.1 | (0,0,1) |
| 17.64 | 5.0283 | 5.5 | (0,0,2) |
| 17.78 | 4.9879 | 6.7 | (0,1,0) |
| 18.22 | 4.8695 | 20.7 | (0,1,-1) |
| 21.35 | 4.1614 | 6.3 | (1,0,0) |
| 21.40 | 4.1526 | 4.9 | (0,1,1) |
| 21.88 | 4.0626 | 7.0 | (1,0,-1) |
| 22.44 | 3.9624 | 10.5 | (1,-1,0) |
| 22.48 | 3.9551 | 2.3 | (0,1,-2) |
| 24.00 | 3.7084 | 1.3 | (1,-1,1) |
| 24.28 | 3.6651 | 2.0 | (1,-1,-1) |
| 24.32 | 3.6593 | 3.4 | (1,0,1) |
| 26.59 | 3.3522 | 1.2 | (0,0,3) |
| 27.57 | 3.2349 | 20.1 | (0,1,2) |
| 28.93 | 3.0865 | 1.2 | (1,-1,-2) |
| 29.00 | 3.0794 | 9.5 | (0,1,-3) |
| 29.82 | 2.9963 | 18.8 | (1,0,2) |
| 31.71 | 2.8217 | 69.0 | (1,0,-3) |
| 31.91 | 2.8047 | 82.9 | (1,1,-1) |
| 32.55 | 2.7504 | 4.2 | (1,1,0) |
| 33.76 | 2.6553 | 21.3 | (1,1,-2) |
| 34.75 | 2.5817 | 62.1 | (1,-2,0) |
| 34.76 | 2.5812 | 55.9 | (1,-1,3) |
| 34.88 | 2.5722 | 23.0 | (1,-2,1) |
Energy Properties
Formation Energy/atom
0.08366
eV/atom
Energy/atom
-3.44424
eV/atom
Energy above Hull
0.1651
eV/atom
Uncorrected Energy
-3.4797
eV/atom
Volume/atom
19.05
ų
c/a Ratio
2.3047
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
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
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.724
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073857
Reference Citation
The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073857, 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_MgSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46788200
_cell_length_b 5.40411842
_cell_length_c 10.29692196
_cell_angle_alpha 99.08381027
_cell_angle_beta 94.81634874
_cell_angle_gamma 109.66264258
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg6 Si6'
_cell_volume 228.65958940
_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 0.19814400 0.80342700 0.07875000 1.0
Mg Mg1 1 0.43057200 0.05554500 0.73788800 1.0
Mg Mg2 1 0.02077700 0.39335700 0.57670000 1.0
Mg Mg3 1 0.29270200 0.91326100 0.41103900 1.0
Mg Mg4 1 0.73594700 0.67463500 0.81851700 1.0
Mg Mg5 1 0.90137000 0.26704100 0.26187000 1.0
Si Si6 1 0.67231400 0.70611800 0.23246900 1.0
Si Si7 1 0.12311800 0.40286100 0.84986300 1.0
Si Si8 1 0.85055900 0.12611200 0.99722100 1.0
Si Si9 1 0.45672600 0.34871100 0.03868200 1.0
Si Si10 1 0.50473900 0.46349900 0.41110200 1.0
Si Si11 1 0.81285400 0.84555300 0.58597000 1.0
