MgSi2
Traditional Materials TRAMP-ID: mp-1073360 · Space group: Cm (#8)
Basic Information
Formula
MgSi2
MP-ID
mp-1073360
Elements
2
Sites
12
Density
2.6293
g/cm³
Volume
203.30
ų
Cell a
5.1114
Å
Cell b
5.1114
Å
Cell c
12.4286
Å
α Angle
75.78
°
β Angle
75.78
°
γ Angle
40.44
°
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 |
|---|---|---|---|
| 7.37 | 11.9953 | 3.3 | (0,0,1) |
| 18.65 | 4.7572 | 9.5 | (1,1,1) |
| 19.17 | 4.6291 | 1.5 | (1,1,0) |
| 28.71 | 3.1096 | 4.7 | (1,0,-1) |
| 36.89 | 2.4365 | 11.3 | (1,0,-3) |
| 37.49 | 2.3991 | 3.9 | (0,0,5) |
| 37.82 | 2.3786 | 1.8 | (2,2,2) |
| 38.63 | 2.3307 | 100.0 | (1,0,4) |
| 38.69 | 2.3275 | 1.6 | (2,1,2) |
| 38.74 | 2.3244 | 84.5 | (2,1,0) |
| 38.91 | 2.3146 | 1.2 | (2,2,0) |
| 39.87 | 2.2612 | 29.8 | (1,1,-4) |
| 40.98 | 2.2023 | 1.4 | (2,1,-1) |
| 41.63 | 2.1695 | 7.9 | (2,2,-1) |
| 42.64 | 2.1203 | 34.1 | (2,2,4) |
| 44.49 | 2.0363 | 2.1 | (2,1,-2) |
| 50.47 | 1.8084 | 4.9 | (2,2,-3) |
| 51.74 | 1.7668 | 22.6 | (1,-1,0) |
| 53.47 | 1.7136 | 3.9 | (0,0,7) |
| 54.70 | 1.6781 | 3.6 | (3,2,1) |
| 55.40 | 1.6584 | 3.8 | (3,2,3) |
| 57.45 | 1.6040 | 1.1 | (3,2,4) |
| 59.64 | 1.5504 | 10.1 | (1,1,8) |
| 59.95 | 1.5430 | 4.9 | (3,3,0) |
Energy Properties
Formation Energy/atom
0.26452
eV/atom
Energy/atom
-3.89585
eV/atom
Energy above Hull
0.3188
eV/atom
Uncorrected Energy
-3.9432
eV/atom
Volume/atom
16.94
ų
c/a Ratio
2.4315
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
0.503
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073360
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073360, 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 5.11142116
_cell_length_b 5.11142116
_cell_length_c 12.42860645
_cell_angle_alpha 75.78127196
_cell_angle_beta 75.78127196
_cell_angle_gamma 40.44387294
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg4 Si8'
_cell_volume 203.30069866
_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 0.84543200 0.84543200 0.94603700 1.0
Mg Mg1 1 0.83772300 0.83772300 0.19047900 1.0
Mg Mg2 1 0.16024500 0.16024500 0.37574200 1.0
Mg Mg3 1 0.48993000 0.48993000 0.55950300 1.0
Si Si4 1 0.54768200 0.54768200 0.03510200 1.0
Si Si5 1 0.14468000 0.14468000 0.87146700 1.0
Si Si6 1 0.80097800 0.80097800 0.72977900 1.0
Si Si7 1 0.46844100 0.46844100 0.31546900 1.0
Si Si8 1 0.52635100 0.52635100 0.76655900 1.0
Si Si9 1 0.13020100 0.13020100 0.14545900 1.0
Si Si10 1 0.84071300 0.84071300 0.45101500 1.0
Si Si11 1 0.19540400 0.19540400 0.61328900 1.0
