MgSi
传统材料 TRAMP-ID: mp-1073822 · Space group: P1 (#1)
Basic Information
Formula
MgSi
MP-ID
mp-1073822
Elements
2
Sites
12
Density
2.1824
g/cm³
Volume
239.17
ų
Cell a
4.9523
Å
Cell b
5.6281
Å
Cell c
9.0507
Å
α Angle
95.17
°
β Angle
97.76
°
γ Angle
105.16
°
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 |
|---|---|---|---|
| 9.95 | 8.8905 | 2.3 | (0,0,1) |
| 16.46 | 5.3854 | 2.2 | (0,1,0) |
| 18.11 | 4.8996 | 3.1 | (0,1,-1) |
| 18.82 | 4.7145 | 13.5 | (1,0,0) |
| 19.81 | 4.4824 | 53.0 | (1,0,-1) |
| 19.97 | 4.4452 | 23.8 | (0,0,2) |
| 21.33 | 4.1657 | 9.3 | (1,-1,0) |
| 22.76 | 3.9069 | 2.0 | (1,0,1) |
| 23.17 | 3.8381 | 1.3 | (1,-1,-1) |
| 23.99 | 3.7095 | 5.5 | (1,-1,1) |
| 24.23 | 3.6727 | 16.3 | (0,1,-2) |
| 25.17 | 3.5387 | 3.5 | (1,0,-2) |
| 27.64 | 3.2269 | 9.2 | (0,1,2) |
| 28.41 | 3.1417 | 29.7 | (1,1,0) |
| 28.71 | 3.1092 | 3.8 | (1,-1,-2) |
| 29.81 | 2.9969 | 64.1 | (1,0,2) |
| 30.04 | 2.9745 | 3.7 | (1,-1,2) |
| 30.16 | 2.9635 | 50.5 | (0,0,3) |
| 31.66 | 2.8258 | 100.0 | (1,1,-2) |
| 31.93 | 2.8026 | 2.8 | (1,1,1) |
| 32.52 | 2.7533 | 21.5 | (0,1,-3) |
| 32.94 | 2.7192 | 21.0 | (1,0,-3) |
| 33.27 | 2.6927 | 5.6 | (0,2,0) |
| 33.43 | 2.6801 | 23.8 | (1,-2,0) |
Energy Properties
Formation Energy/atom
0.12900
eV/atom
Energy/atom
-3.39889
eV/atom
Energy above Hull
0.2105
eV/atom
Uncorrected Energy
-3.4344
eV/atom
Volume/atom
19.93
ų
c/a Ratio
1.8276
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
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
0.694
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073822
Reference Citation
The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073822, 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 4.95230200
_cell_length_b 5.62808641
_cell_length_c 9.05071617
_cell_angle_alpha 95.16655393
_cell_angle_beta 97.75926082
_cell_angle_gamma 105.15906863
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi
_chemical_formula_sum 'Mg6 Si6'
_cell_volume 239.17283547
_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 0.11626100 0.56260100 0.24785300 1.0
Mg Mg1 1 0.07586100 0.83692400 0.81277300 1.0
Mg Mg2 1 0.32492000 0.09656200 0.52718900 1.0
Mg Mg3 1 0.71141800 0.71038100 0.45988100 1.0
Mg Mg4 1 0.25879100 0.38426800 0.83077800 1.0
Mg Mg5 1 0.46181100 0.19668400 0.15545400 1.0
Si Si6 1 0.92992200 0.97949900 0.22028900 1.0
Si Si7 1 0.20158300 0.57700800 0.56363100 1.0
Si Si8 1 0.80958600 0.48341700 0.97905700 1.0
Si Si9 1 0.60641700 0.83041200 0.98088200 1.0
Si Si10 1 0.82016400 0.22658800 0.42576800 1.0
Si Si11 1 0.68323800 0.11556500 0.79656600 1.0
