MgSi2
Traditional Materials TRAMP-ID: mp-1073481 · Space group: Cm (#8)
Basic Information
Formula
MgSi2
MP-ID
mp-1073481
Elements
2
Sites
12
Density
2.6301
g/cm³
Volume
203.24
ų
Cell a
5.2286
Å
Cell b
5.2286
Å
Cell c
12.2468
Å
α Angle
72.82
°
β Angle
72.82
°
γ Angle
39.75
°
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 |
|---|---|---|---|
| 7.60 | 11.6272 | 7.6 | (0,0,1) |
| 15.24 | 5.8136 | 1.8 | (0,0,2) |
| 18.12 | 4.8965 | 8.6 | (1,1,1) |
| 19.01 | 4.6685 | 9.5 | (1,1,0) |
| 20.31 | 4.3716 | 9.4 | (1,1,2) |
| 22.64 | 3.9268 | 4.6 | (1,1,-1) |
| 26.84 | 3.3221 | 3.4 | (1,0,0) |
| 28.76 | 3.1040 | 3.4 | (1,0,-1) |
| 29.44 | 3.0342 | 1.2 | (1,0,2) |
| 32.50 | 2.7548 | 8.4 | (1,0,-2) |
| 33.51 | 2.6743 | 5.1 | (1,0,3) |
| 34.40 | 2.6067 | 3.1 | (1,1,-3) |
| 36.82 | 2.4413 | 4.5 | (2,2,1) |
| 37.34 | 2.4083 | 20.9 | (2,1,1) |
| 37.40 | 2.4046 | 15.3 | (1,1,5) |
| 37.58 | 2.3936 | 78.8 | (1,0,-3) |
| 37.88 | 2.3753 | 31.7 | (2,1,2) |
| 38.26 | 2.3526 | 6.7 | (2,2,3) |
| 38.44 | 2.3416 | 64.5 | (2,1,0) |
| 38.57 | 2.3342 | 9.1 | (2,2,0) |
| 38.72 | 2.3254 | 11.1 | (0,0,5) |
| 38.82 | 2.3199 | 100.0 | (1,0,4) |
| 40.00 | 2.2538 | 35.6 | (2,1,3) |
| 41.08 | 2.1973 | 27.3 | (2,1,-1) |
Energy Properties
Formation Energy/atom
0.22451
eV/atom
Energy/atom
-3.93585
eV/atom
Energy above Hull
0.2788
eV/atom
Uncorrected Energy
-3.9832
eV/atom
Volume/atom
16.94
ų
c/a Ratio
2.3423
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0095
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
0.517
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073481
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073481, 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 5.22863097
_cell_length_b 5.22863097
_cell_length_c 12.24682311
_cell_angle_alpha 72.82107982
_cell_angle_beta 72.82107982
_cell_angle_gamma 39.74553268
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 203.23975882
_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 0.60901900 0.60901900 0.16309700 1.0
Mg Mg1 1 0.95719100 0.95719100 0.80126600 1.0
Mg Mg2 1 0.63957500 0.63957500 0.58478300 1.0
Mg Mg3 1 0.12721900 0.12721900 0.37269600 1.0
Si Si4 1 0.26569600 0.26569600 0.97059700 1.0
Si Si5 1 0.33616700 0.33616700 0.15600000 1.0
Si Si6 1 0.86710100 0.86710100 0.29542400 1.0
Si Si7 1 0.26860600 0.26860600 0.72379700 1.0
Si Si8 1 0.98948800 0.98948800 0.01732500 1.0
Si Si9 1 0.64488100 0.64488100 0.88219700 1.0
Si Si10 1 0.91608400 0.91608400 0.58425000 1.0
Si Si11 1 0.38509900 0.38509900 0.44842700 1.0
