MgSi2
传统材料 TRAMP-ID: mp-1073409 · Space group: P1 (#1)
Basic Information
Formula
MgSi2
MP-ID
mp-1073409
Elements
2
Sites
12
Density
2.3238
g/cm³
Volume
230.03
ų
Cell a
3.7111
Å
Cell b
6.1943
Å
Cell c
10.2583
Å
α Angle
100.21
°
β Angle
92.50
°
γ Angle
96.63
°
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 |
|---|---|---|---|
| 14.65 | 6.0481 | 33.7 | (0,1,0) |
| 15.64 | 5.6651 | 17.2 | (0,1,-1) |
| 17.61 | 5.0370 | 1.9 | (0,0,2) |
| 18.45 | 4.8100 | 26.7 | (0,1,1) |
| 20.77 | 4.2762 | 1.4 | (0,1,-2) |
| 24.20 | 3.6783 | 1.6 | (1,0,0) |
| 25.00 | 3.5620 | 14.1 | (0,1,2) |
| 26.33 | 3.3846 | 16.5 | (1,0,1) |
| 26.74 | 3.3336 | 6.1 | (1,-1,0) |
| 27.83 | 3.2052 | 10.6 | (1,-1,1) |
| 27.92 | 3.1956 | 15.6 | (0,1,-3) |
| 28.56 | 3.1260 | 28.1 | (1,-1,-1) |
| 29.11 | 3.0678 | 24.2 | (1,0,-2) |
| 29.23 | 3.0551 | 4.1 | (0,2,-1) |
| 29.54 | 3.0241 | 12.0 | (0,2,0) |
| 29.97 | 2.9813 | 80.1 | (1,1,0) |
| 30.01 | 2.9775 | 30.0 | (1,1,-1) |
| 31.03 | 2.8821 | 13.0 | (1,0,2) |
| 31.56 | 2.8352 | 8.1 | (1,-1,2) |
| 31.59 | 2.8325 | 7.4 | (0,2,-2) |
| 32.44 | 2.7601 | 3.1 | (0,2,1) |
| 32.52 | 2.7532 | 5.3 | (1,1,1) |
| 32.63 | 2.7442 | 13.8 | (1,1,-2) |
| 32.80 | 2.7306 | 17.0 | (0,1,3) |
Energy Properties
Formation Energy/atom
0.18560
eV/atom
Energy/atom
-3.97476
eV/atom
Energy above Hull
0.2399
eV/atom
Uncorrected Energy
-4.0221
eV/atom
Volume/atom
19.17
ų
c/a Ratio
2.7643
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0067
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.543
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073409
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073409, 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 3.71105000
_cell_length_b 6.19430330
_cell_length_c 10.25831380
_cell_angle_alpha 100.21415900
_cell_angle_beta 92.49534658
_cell_angle_gamma 96.62908456
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 230.02818370
_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 0.04338700 0.98397800 0.10886300 1.0
Mg Mg1 1 0.41546500 0.60000800 0.90472800 1.0
Mg Mg2 1 0.86321900 0.58030200 0.59097400 1.0
Mg Mg3 1 0.24492600 0.90190500 0.40744000 1.0
Si Si4 1 0.96044200 0.89259000 0.82799800 1.0
Si Si5 1 0.59225100 0.34115100 0.10995800 1.0
Si Si6 1 0.29112900 0.45652600 0.38108200 1.0
Si Si7 1 0.36787800 0.27996700 0.67618000 1.0
Si Si8 1 0.14459800 0.58393700 0.16278700 1.0
Si Si9 1 0.51677500 0.13550300 0.88769100 1.0
Si Si10 1 0.81883600 0.03842800 0.61406100 1.0
Si Si11 1 0.74158600 0.20574600 0.32797500 1.0
