MgSi2
传统材料 TRAMP-ID: mp-1073623 · Space group: P1 (#1)
Basic Information
Formula
MgSi2
MP-ID
mp-1073623
Elements
2
Sites
12
Density
2.4352
g/cm³
Volume
219.50
ų
Cell a
3.6343
Å
Cell b
5.9936
Å
Cell c
10.5799
Å
α Angle
84.90
°
β Angle
86.33
°
γ Angle
73.14
°
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 |
|---|---|---|---|
| 8.40 | 10.5297 | 4.8 | (0,0,1) |
| 15.49 | 5.7204 | 4.7 | (0,1,0) |
| 16.84 | 5.2648 | 2.4 | (0,0,2) |
| 17.09 | 5.1893 | 10.1 | (0,1,1) |
| 18.19 | 4.8782 | 2.4 | (0,1,-1) |
| 22.09 | 4.0242 | 8.9 | (0,1,2) |
| 23.80 | 3.7392 | 3.5 | (0,1,-2) |
| 25.38 | 3.5099 | 2.3 | (0,0,3) |
| 26.59 | 3.3527 | 1.0 | (1,1,1) |
| 28.85 | 3.0949 | 2.1 | (0,1,3) |
| 29.82 | 2.9963 | 1.2 | (1,1,2) |
| 30.24 | 2.9554 | 1.5 | (1,0,2) |
| 30.85 | 2.8981 | 1.6 | (0,1,-3) |
| 32.27 | 2.7743 | 2.6 | (1,1,-2) |
| 33.05 | 2.7102 | 5.6 | (0,2,-1) |
| 33.79 | 2.6525 | 100.0 | (1,-1,0) |
| 34.06 | 2.6324 | 41.3 | (0,0,4) |
| 34.44 | 2.6040 | 66.7 | (1,2,0) |
| 34.57 | 2.5946 | 2.1 | (0,2,2) |
| 34.67 | 2.5870 | 7.3 | (1,2,1) |
| 34.91 | 2.5700 | 2.9 | (1,-1,1) |
| 34.96 | 2.5662 | 4.3 | (1,1,3) |
| 35.62 | 2.5206 | 2.4 | (1,0,3) |
| 36.33 | 2.4725 | 2.4 | (1,2,-1) |
Energy Properties
Formation Energy/atom
0.17467
eV/atom
Energy/atom
-3.98569
eV/atom
Energy above Hull
0.2290
eV/atom
Uncorrected Energy
-4.0330
eV/atom
Volume/atom
18.29
ų
c/a Ratio
2.9111
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.550
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073623
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073623, 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_MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63430900
_cell_length_b 5.99358336
_cell_length_c 10.57994131
_cell_angle_alpha 84.90370787
_cell_angle_beta 86.33245198
_cell_angle_gamma 73.14029768
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 219.50395699
_cell_formula_units_Z 4
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 0.66810600 0.50500200 0.90438600 1.0
Mg Mg1 1 0.31798800 0.12720700 0.08307600 1.0
Mg Mg2 1 0.65965300 0.58488900 0.41505100 1.0
Mg Mg3 1 0.99747300 0.81762500 0.64117800 1.0
Si Si4 1 0.62711800 0.46466300 0.16929700 1.0
Si Si5 1 0.97882900 0.88915900 0.91406600 1.0
Si Si6 1 0.68670300 0.41363400 0.65973300 1.0
Si Si7 1 0.99067600 0.93393200 0.33475000 1.0
Si Si8 1 0.38798700 0.12180800 0.82444200 1.0
Si Si9 1 0.01590700 0.73570100 0.14085700 1.0
Si Si10 1 0.37226200 0.20224200 0.33863900 1.0
Si Si11 1 0.29740700 0.20405600 0.57451500 1.0
