MgSi2
Traditional Materials TRAMP-ID: mp-1073306 · Space group: Cm (#8)
Basic Information
Formula
MgSi2
MP-ID
mp-1073306
Elements
2
Sites
12
Density
2.3963
g/cm³
Volume
223.06
ų
Cell a
8.6955
Å
Cell b
8.6955
Å
Cell c
7.0002
Å
α Angle
86.09
°
β Angle
86.09
°
γ Angle
24.99
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 10.45 | 8.4688 | 3.0 | (1,1,0) |
| 15.88 | 5.5823 | 4.7 | (1,1,1) |
| 17.01 | 5.2122 | 5.5 | (1,1,-1) |
| 20.98 | 4.2344 | 17.6 | (2,2,0) |
| 23.80 | 3.7383 | 4.4 | (2,2,1) |
| 24.23 | 3.6731 | 2.6 | (1,0,0) |
| 25.35 | 3.5137 | 3.5 | (2,2,-1) |
| 25.51 | 3.4916 | 6.4 | (0,0,2) |
| 26.93 | 3.3104 | 7.0 | (1,1,2) |
| 27.26 | 3.2713 | 40.2 | (1,0,1) |
| 27.61 | 3.2308 | 6.8 | (1,0,-1) |
| 28.32 | 3.1514 | 37.3 | (1,1,-2) |
| 28.51 | 3.1311 | 22.0 | (2,1,0) |
| 30.84 | 2.8992 | 54.4 | (2,1,1) |
| 31.70 | 2.8229 | 13.9 | (3,3,0) |
| 31.77 | 2.8166 | 53.9 | (2,1,-1) |
| 32.07 | 2.7912 | 14.6 | (2,2,2) |
| 33.40 | 2.6830 | 14.5 | (3,3,1) |
| 34.41 | 2.6061 | 27.9 | (2,2,-2) |
| 35.11 | 2.5559 | 36.9 | (3,3,-1) |
| 35.19 | 2.5500 | 1.3 | (1,0,2) |
| 35.75 | 2.5118 | 36.5 | (1,0,-2) |
| 37.34 | 2.4085 | 100.0 | (3,2,1) |
| 37.85 | 2.3772 | 63.1 | (2,1,2) |
Energy Properties
Formation Energy/atom
0.18251
eV/atom
Energy/atom
-3.97786
eV/atom
Energy above Hull
0.2368
eV/atom
Uncorrected Energy
-4.0252
eV/atom
Volume/atom
18.59
ų
c/a Ratio
0.8051
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0116
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.545
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073306
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073306, 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 8.69545433
_cell_length_b 8.69545433
_cell_length_c 7.00023636
_cell_angle_alpha 86.09361759
_cell_angle_beta 86.09361759
_cell_angle_gamma 24.99045979
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 223.06452453
_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 0.97317000 0.97317000 0.97349800 1.0
Mg Mg1 1 0.69981200 0.69981200 0.40736100 1.0
Mg Mg2 1 0.46925000 0.46925000 0.61721400 1.0
Mg Mg3 1 0.19206300 0.19206300 0.05421700 1.0
Si Si4 1 0.07522300 0.07522300 0.38490000 1.0
Si Si5 1 0.84537000 0.84537000 0.76579400 1.0
Si Si6 1 0.81475400 0.81475400 0.11363100 1.0
Si Si7 1 0.13950800 0.13950800 0.68739000 1.0
Si Si8 1 0.59087800 0.59087800 0.88230800 1.0
Si Si9 1 0.37211400 0.37211400 0.27576000 1.0
Si Si10 1 0.28995000 0.28995000 0.60943900 1.0
Si Si11 1 0.52031900 0.52031900 0.22848600 1.0
