MgSi2
传统材料 TRAMP-ID: mp-1073528 · Space group: P1 (#1)
Basic Information
Formula
MgSi2
MP-ID
mp-1073528
Elements
2
Sites
12
Density
2.3812
g/cm³
Volume
224.48
ų
Cell a
3.7269
Å
Cell b
5.5219
Å
Cell c
11.8957
Å
α Angle
77.79
°
β Angle
81.51
°
γ Angle
70.30
°
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 |
|---|---|---|---|
| 7.63 | 11.5863 | 25.4 | (0,0,1) |
| 15.29 | 5.7932 | 3.1 | (0,0,2) |
| 17.32 | 5.1196 | 43.0 | (0,1,0) |
| 17.68 | 5.0160 | 6.0 | (0,1,1) |
| 20.14 | 4.4082 | 6.7 | (0,1,-1) |
| 21.07 | 4.2169 | 3.9 | (0,1,2) |
| 23.03 | 3.8621 | 5.8 | (0,0,3) |
| 25.14 | 3.5430 | 4.2 | (0,1,-2) |
| 26.00 | 3.4271 | 1.4 | (1,0,1) |
| 26.38 | 3.3782 | 18.1 | (0,1,3) |
| 27.25 | 3.2732 | 35.5 | (1,0,-1) |
| 27.41 | 3.2534 | 41.6 | (1,1,2) |
| 28.51 | 3.1312 | 28.1 | (1,1,-1) |
| 28.71 | 3.1100 | 23.6 | (1,0,2) |
| 30.87 | 2.8966 | 94.5 | (0,0,4) |
| 30.95 | 2.8893 | 65.6 | (1,0,-2) |
| 31.21 | 2.8657 | 54.6 | (1,1,3) |
| 31.34 | 2.8540 | 2.5 | (0,1,-3) |
| 32.77 | 2.7327 | 23.5 | (0,1,4) |
| 32.82 | 2.7288 | 1.9 | (1,1,-2) |
| 33.10 | 2.7063 | 4.5 | (1,0,3) |
| 34.55 | 2.5963 | 5.0 | (0,2,1) |
| 35.06 | 2.5598 | 27.6 | (0,2,0) |
| 35.37 | 2.5376 | 25.1 | (1,-1,0) |
Energy Properties
Formation Energy/atom
0.13258
eV/atom
Energy/atom
-4.02779
eV/atom
Energy above Hull
0.1869
eV/atom
Uncorrected Energy
-4.0751
eV/atom
Volume/atom
18.71
ų
c/a Ratio
3.1919
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
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
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.578
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073528
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073528, 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 3.72687000
_cell_length_b 5.52186125
_cell_length_c 11.89565515
_cell_angle_alpha 77.78657812
_cell_angle_beta 81.50635914
_cell_angle_gamma 70.29800786
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 224.47886545
_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 0.84909800 0.83186400 0.87467800 1.0
Mg Mg1 1 0.22229500 0.86143500 0.12624300 1.0
Mg Mg2 1 0.80467300 0.54563400 0.31882400 1.0
Mg Mg3 1 0.44948100 0.81116000 0.63072800 1.0
Si Si4 1 0.93661500 0.45820800 0.09142300 1.0
Si Si5 1 0.12548100 0.22803900 0.92823700 1.0
Si Si6 1 0.73583800 0.22528300 0.65709800 1.0
Si Si7 1 0.11946100 0.83584800 0.41221100 1.0
Si Si8 1 0.57129800 0.43258900 0.82403900 1.0
Si Si9 1 0.50333400 0.22962200 0.19422700 1.0
Si Si10 1 0.48310800 0.12699400 0.40168100 1.0
Si Si11 1 0.19914600 0.41356500 0.54079400 1.0
