MgSi
传统材料 TRAMP-ID: mp-1073733 · Space group: P1 (#1)
Basic Information
Formula
MgSi
MP-ID
mp-1073733
Elements
2
Sites
12
Density
2.4398
g/cm³
Volume
213.95
ų
Cell a
4.9888
Å
Cell b
5.0714
Å
Cell c
8.9332
Å
α Angle
94.85
°
β Angle
93.22
°
γ Angle
107.53
°
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 |
|---|---|---|---|
| 9.97 | 8.8683 | 6.8 | (0,0,1) |
| 18.45 | 4.8083 | 1.6 | (0,1,0) |
| 20.05 | 4.4294 | 1.2 | (0,1,-1) |
| 21.91 | 4.0563 | 1.1 | (1,-1,0) |
| 25.84 | 3.4480 | 2.7 | (0,1,-2) |
| 26.32 | 3.3863 | 1.9 | (1,0,-2) |
| 30.28 | 2.9518 | 1.6 | (1,1,0) |
| 30.77 | 2.9062 | 1.5 | (1,1,-1) |
| 33.11 | 2.7060 | 1.3 | (1,1,1) |
| 34.35 | 2.6109 | 3.9 | (1,0,-3) |
| 37.11 | 2.4229 | 1.7 | (1,-2,1) |
| 37.20 | 2.4168 | 1.2 | (1,0,3) |
| 37.35 | 2.4079 | 100.0 | (1,-1,3) |
| 37.41 | 2.4041 | 94.8 | (0,2,0) |
| 37.84 | 2.3777 | 1.0 | (2,-1,-1) |
| 37.96 | 2.3706 | 97.2 | (1,-1,-3) |
| 37.97 | 2.3697 | 94.1 | (2,0,0) |
| 38.54 | 2.3362 | 1.6 | (2,-1,1) |
| 38.60 | 2.3325 | 3.7 | (1,1,2) |
| 39.88 | 2.2604 | 2.0 | (0,2,1) |
| 40.23 | 2.2419 | 2.1 | (2,0,1) |
| 40.54 | 2.2253 | 73.5 | (1,1,-3) |
| 40.74 | 2.2147 | 1.4 | (0,2,-2) |
| 43.07 | 2.1003 | 1.0 | (0,1,-4) |
Energy Properties
Formation Energy/atom
0.20236
eV/atom
Energy/atom
-3.32553
eV/atom
Energy above Hull
0.2838
eV/atom
Uncorrected Energy
-3.3610
eV/atom
Volume/atom
17.83
ų
c/a Ratio
1.7907
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.645
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073733
Reference Citation
The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073733, 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 4.98877400
_cell_length_b 5.07143381
_cell_length_c 8.93323032
_cell_angle_alpha 94.85126669
_cell_angle_beta 93.21715579
_cell_angle_gamma 107.53282166
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg6 Si6'
_cell_volume 213.94788948
_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 0.70284100 0.18795100 0.01382800 1.0
Mg Mg1 1 0.65219800 0.17620900 0.66515900 1.0
Mg Mg2 1 0.17599600 0.65351800 0.65949600 1.0
Mg Mg3 1 0.65420900 0.16609600 0.33559900 1.0
Mg Mg4 1 0.17753900 0.18740600 0.84890000 1.0
Mg Mg5 1 0.15420400 0.64310700 0.31248800 1.0
Si Si6 1 0.16040100 0.12764100 0.17551000 1.0
Si Si7 1 0.68355900 0.67287200 0.84539200 1.0
Si Si8 1 0.19507500 0.71811800 0.99861500 1.0
Si Si9 1 0.63249200 0.64791100 0.16216900 1.0
Si Si10 1 0.68637300 0.69561900 0.47630800 1.0
Si Si11 1 0.12529600 0.12343100 0.50660900 1.0
