MgSi2
传统材料 TRAMP-ID: mp-1073530 · Space group: P1 (#1)
Basic Information
Formula
MgSi2
MP-ID
mp-1073530
Elements
2
Sites
12
Density
2.2298
g/cm³
Volume
239.72
ų
Cell a
4.3469
Å
Cell b
5.6529
Å
Cell c
10.1285
Å
α Angle
100.79
°
β Angle
97.95
°
γ Angle
96.38
°
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 |
|---|---|---|---|
| 9.01 | 9.8165 | 23.0 | (0,0,1) |
| 16.12 | 5.4976 | 2.1 | (0,1,0) |
| 16.78 | 5.2825 | 100.0 | (0,1,-1) |
| 20.07 | 4.4240 | 11.2 | (0,1,1) |
| 20.84 | 4.2623 | 1.0 | (1,0,0) |
| 21.33 | 4.1654 | 14.8 | (1,0,-1) |
| 21.65 | 4.1051 | 20.5 | (0,1,-2) |
| 24.08 | 3.6959 | 15.4 | (1,0,1) |
| 24.56 | 3.6248 | 55.3 | (1,-1,0) |
| 25.35 | 3.5141 | 3.3 | (1,0,-2) |
| 26.18 | 3.4035 | 2.4 | (1,-1,-1) |
| 26.23 | 3.3973 | 1.6 | (1,-1,1) |
| 26.72 | 3.3360 | 64.0 | (0,1,2) |
| 27.25 | 3.2722 | 2.2 | (0,0,3) |
| 27.51 | 3.2424 | 42.4 | (1,1,-1) |
| 28.24 | 3.1598 | 35.5 | (1,1,0) |
| 28.73 | 3.1069 | 15.3 | (0,1,-3) |
| 29.74 | 3.0038 | 60.1 | (1,1,-2) |
| 29.92 | 2.9864 | 3.1 | (1,0,2) |
| 30.62 | 2.9198 | 11.7 | (1,-1,-2) |
| 30.70 | 2.9119 | 55.7 | (1,-1,2) |
| 31.64 | 2.8275 | 47.0 | (1,0,-3) |
| 31.76 | 2.8178 | 19.6 | (1,1,1) |
| 31.95 | 2.8009 | 21.9 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.21599
eV/atom
Energy/atom
-3.94438
eV/atom
Energy above Hull
0.2703
eV/atom
Uncorrected Energy
-3.9917
eV/atom
Volume/atom
19.98
ų
c/a Ratio
2.3300
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
0.522
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073530
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073530, 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 4.34694300
_cell_length_b 5.65290039
_cell_length_c 10.12852245
_cell_angle_alpha 100.79144502
_cell_angle_beta 97.94537031
_cell_angle_gamma 96.38288836
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 239.72335393
_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 0.10676200 0.89426000 0.81545000 1.0
Mg Mg1 1 0.12452800 0.64996100 0.17826400 1.0
Mg Mg2 1 0.56001700 0.37761900 0.34977500 1.0
Mg Mg3 1 0.51762800 0.97659400 0.55728800 1.0
Si Si4 1 0.15462400 0.16850800 0.08682300 1.0
Si Si5 1 0.58525700 0.58920400 0.92021000 1.0
Si Si6 1 0.98075900 0.38875200 0.66237200 1.0
Si Si7 1 0.70494400 0.83448500 0.30695000 1.0
Si Si8 1 0.05897700 0.38615600 0.90451200 1.0
Si Si9 1 0.63432300 0.95855200 0.09085100 1.0
Si Si10 1 0.05293900 0.17422100 0.44524100 1.0
Si Si11 1 0.51942200 0.60166900 0.68255300 1.0
