MgSi2
Traditional Materials TRAMP-ID: mp-1073254 · Space group: C2/m (#12)
Basic Information
Formula
MgSi2
MP-ID
mp-1073254
Elements
2
Sites
6
Density
2.4725
g/cm³
Volume
108.10
ų
Cell a
5.2899
Å
Cell b
5.2899
Å
Cell c
6.2859
Å
α Angle
63.98
°
β Angle
63.98
°
γ Angle
44.25
°
Space Group
C2/m
Point Group
2/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 |
|---|---|---|---|
| 16.01 | 5.5361 | 20.0 | (0,0,1) |
| 19.17 | 4.6290 | 2.5 | (1,1,1) |
| 20.58 | 4.3159 | 1.0 | (1,1,0) |
| 24.61 | 3.6177 | 5.3 | (1,0,0) |
| 26.63 | 3.3480 | 25.2 | (1,0,1) |
| 31.76 | 2.8176 | 15.1 | (1,1,-1) |
| 32.13 | 2.7858 | 36.9 | (1,0,-1) |
| 32.34 | 2.7681 | 22.6 | (0,0,2) |
| 35.56 | 2.5243 | 19.8 | (2,1,1) |
| 36.76 | 2.4450 | 16.7 | (1,0,2) |
| 36.85 | 2.4392 | 3.9 | (2,2,1) |
| 38.60 | 2.3327 | 39.7 | (2,1,0) |
| 38.91 | 2.3145 | 2.6 | (2,2,2) |
| 39.84 | 2.2625 | 100.0 | (2,1,2) |
| 41.86 | 2.1580 | 34.8 | (2,2,0) |
| 43.24 | 2.0924 | 7.3 | (1,1,3) |
| 45.01 | 2.0139 | 36.4 | (1,0,-2) |
| 45.53 | 1.9923 | 41.6 | (1,-1,0) |
| 46.62 | 1.9481 | 10.4 | (1,1,-2) |
| 47.28 | 1.9226 | 11.0 | (2,2,3) |
| 48.57 | 1.8746 | 1.7 | (1,-1,1) |
| 49.39 | 1.8454 | 3.9 | (0,0,3) |
| 50.89 | 1.7943 | 13.7 | (1,0,3) |
| 52.64 | 1.7387 | 3.7 | (3,2,2) |
Energy Properties
Formation Energy/atom
0.17712
eV/atom
Energy/atom
-3.98325
eV/atom
Energy above Hull
0.2314
eV/atom
Uncorrected Energy
-4.0306
eV/atom
Volume/atom
18.02
ų
c/a Ratio
1.1883
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.548
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073254
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073254, 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 5.28990794
_cell_length_b 5.28990794
_cell_length_c 6.28585381
_cell_angle_alpha 63.97549166
_cell_angle_beta 63.97549166
_cell_angle_gamma 44.24840748
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg2 Si4'
_cell_volume 108.09688596
_cell_formula_units_Z 2
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 0.14872500 0.14872500 0.71388500 1.0
Mg Mg1 1 0.85127500 0.85127500 0.28611500 1.0
Si Si2 1 0.85392600 0.85392600 0.72032500 1.0
Si Si3 1 0.59482300 0.59482300 0.08810400 1.0
Si Si4 1 0.40517700 0.40517700 0.91189600 1.0
Si Si5 1 0.14607400 0.14607400 0.27967500 1.0
