MgSi2
传统材料 TRAMP-ID: mp-1073665 · Space group: P1 (#1)
Basic Information
Formula
MgSi2
MP-ID
mp-1073665
Elements
2
Sites
12
Density
2.5666
g/cm³
Volume
208.26
ų
Cell a
5.2024
Å
Cell b
5.4411
Å
Cell c
7.7563
Å
α Angle
108.26
°
β Angle
91.89
°
γ Angle
91.29
°
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 |
|---|---|---|---|
| 12.03 | 7.3591 | 11.3 | (0,0,1) |
| 17.06 | 5.1965 | 36.3 | (1,0,0) |
| 17.17 | 5.1640 | 2.9 | (0,1,0) |
| 17.61 | 5.0366 | 4.1 | (0,1,-1) |
| 20.50 | 4.3317 | 9.9 | (1,0,-1) |
| 21.34 | 4.1630 | 4.7 | (1,0,1) |
| 23.87 | 3.7279 | 12.3 | (1,-1,0) |
| 24.19 | 3.6796 | 1.1 | (0,0,2) |
| 24.68 | 3.6079 | 7.7 | (1,1,-1) |
| 24.91 | 3.5743 | 2.4 | (0,1,-2) |
| 28.90 | 3.0896 | 14.0 | (1,-1,-1) |
| 29.14 | 3.0645 | 4.4 | (1,0,-2) |
| 30.10 | 2.9686 | 3.2 | (1,1,-2) |
| 30.22 | 2.9576 | 2.1 | (1,1,1) |
| 30.35 | 2.9450 | 27.8 | (1,0,2) |
| 30.60 | 2.9218 | 21.7 | (1,-1,2) |
| 32.96 | 2.7179 | 22.5 | (0,2,-1) |
| 34.08 | 2.6312 | 72.1 | (0,1,2) |
| 34.52 | 2.5983 | 39.8 | (2,0,0) |
| 34.74 | 2.5820 | 32.6 | (0,2,0) |
| 35.23 | 2.5478 | 19.6 | (0,1,-3) |
| 35.65 | 2.5183 | 71.9 | (0,2,-2) |
| 36.17 | 2.4831 | 6.1 | (2,0,-1) |
| 36.63 | 2.4531 | 4.7 | (0,0,3) |
Energy Properties
Formation Energy/atom
0.22749
eV/atom
Energy/atom
-3.93287
eV/atom
Energy above Hull
0.2818
eV/atom
Uncorrected Energy
-3.9802
eV/atom
Volume/atom
17.36
ų
c/a Ratio
1.4909
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
0.515
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073665
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073665, 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 5.20243100
_cell_length_b 5.44109516
_cell_length_c 7.75632616
_cell_angle_alpha 108.26180461
_cell_angle_beta 91.88869635
_cell_angle_gamma 91.28725584
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 208.26191775
_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 0.82918400 0.30751600 0.06706900 1.0
Mg Mg1 1 0.80403000 0.29077000 0.68864200 1.0
Mg Mg2 1 0.49673900 0.79466500 0.77646900 1.0
Mg Mg3 1 0.79689600 0.92478900 0.29930800 1.0
Si Si4 1 0.02505600 0.74492100 0.95651000 1.0
Si Si5 1 0.32777100 0.35895900 0.88368700 1.0
Si Si6 1 0.66048900 0.47550300 0.41321300 1.0
Si Si7 1 0.28857700 0.07955700 0.53608800 1.0
Si Si8 1 0.31465300 0.70417200 0.23900800 1.0
Si Si9 1 0.32336500 0.11216800 0.10489600 1.0
Si Si10 1 0.97911000 0.79392300 0.63436200 1.0
Si Si11 1 0.15435900 0.41308500 0.40047800 1.0
