MgSi2
传统材料 TRAMP-ID: mp-1073483 · Space group: P1 (#1)
Basic Information
Formula
MgSi2
MP-ID
mp-1073483
Elements
2
Sites
12
Density
2.3575
g/cm³
Volume
226.74
ų
Cell a
5.2491
Å
Cell b
5.6817
Å
Cell c
8.8711
Å
α Angle
92.87
°
β Angle
103.11
°
γ Angle
116.66
°
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 |
|---|---|---|---|
| 10.40 | 8.5072 | 1.3 | (0,0,1) |
| 18.95 | 4.6821 | 6.7 | (0,1,-1) |
| 19.30 | 4.5986 | 15.8 | (1,-1,0) |
| 19.56 | 4.5395 | 1.9 | (1,0,-1) |
| 19.71 | 4.5042 | 11.6 | (1,0,0) |
| 20.78 | 4.2744 | 2.9 | (1,-1,-1) |
| 20.88 | 4.2536 | 1.3 | (0,0,2) |
| 22.14 | 4.0150 | 3.1 | (0,1,1) |
| 23.10 | 3.8496 | 6.9 | (1,-1,1) |
| 24.44 | 3.6418 | 3.2 | (1,0,-2) |
| 24.82 | 3.5877 | 16.2 | (1,0,1) |
| 25.01 | 3.5610 | 26.8 | (0,1,-2) |
| 26.72 | 3.3368 | 2.8 | (1,-1,-2) |
| 29.86 | 2.9922 | 15.5 | (0,1,2) |
| 30.35 | 2.9450 | 40.4 | (1,-1,2) |
| 31.29 | 2.8591 | 7.7 | (1,1,-1) |
| 31.55 | 2.8357 | 15.7 | (0,0,3) |
| 32.26 | 2.7745 | 16.0 | (1,0,-3) |
| 32.44 | 2.7597 | 13.3 | (1,1,0) |
| 32.75 | 2.7346 | 10.7 | (1,0,2) |
| 33.19 | 2.6990 | 6.0 | (1,-2,1) |
| 33.50 | 2.6751 | 50.6 | (0,1,-3) |
| 33.65 | 2.6636 | 100.0 | (1,-2,-1) |
| 33.65 | 2.6631 | 32.2 | (1,1,-2) |
Energy Properties
Formation Energy/atom
0.18385
eV/atom
Energy/atom
-3.97652
eV/atom
Energy above Hull
0.2382
eV/atom
Uncorrected Energy
-4.0239
eV/atom
Volume/atom
18.89
ų
c/a Ratio
1.6900
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0125
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
0.544
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073483
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073483, 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 5.24910200
_cell_length_b 5.68166862
_cell_length_c 8.87108715
_cell_angle_alpha 92.87450435
_cell_angle_beta 103.11095179
_cell_angle_gamma 116.66218429
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 226.73714294
_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 0.56470800 0.15396100 0.77381600 1.0
Mg Mg1 1 0.26488900 0.91530200 0.27066100 1.0
Mg Mg2 1 0.56845900 0.50465500 0.22766000 1.0
Mg Mg3 1 0.03355900 0.58354000 0.56094000 1.0
Si Si4 1 0.69278100 0.04833100 0.11473300 1.0
Si Si5 1 0.73022000 0.70957200 0.95176800 1.0
Si Si6 1 0.59732900 0.82295200 0.53697800 1.0
Si Si7 1 0.91508000 0.06695800 0.38416200 1.0
Si Si8 1 0.20367400 0.43072100 0.83861600 1.0
Si Si9 1 0.01295600 0.46929700 0.05866100 1.0
Si Si10 1 0.43086900 0.34426700 0.50762500 1.0
Si Si11 1 0.98547600 0.94967400 0.77461200 1.0
