MgSi2
Traditional Materials TRAMP-ID: mp-1073419 · Space group: P2_1/m (#11)
Basic Information
Formula
MgSi2
MP-ID
mp-1073419
Elements
2
Sites
6
Density
2.5699
g/cm³
Volume
104.00
ų
Cell a
3.6435
Å
Cell b
4.4631
Å
Cell c
6.5067
Å
α Angle
79.39
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 20.24 | 4.3869 | 18.9 | (0,1,0) |
| 28.19 | 3.1658 | 3.6 | (1,0,1) |
| 31.44 | 2.8454 | 8.8 | (0,1,2) |
| 36.48 | 2.4629 | 100.0 | (1,1,-1) |
| 37.42 | 2.4034 | 11.6 | (1,0,2) |
| 37.74 | 2.3837 | 12.5 | (0,1,-2) |
| 40.21 | 2.2425 | 87.7 | (1,1,2) |
| 40.97 | 2.2030 | 32.6 | (0,2,1) |
| 41.15 | 2.1934 | 5.1 | (0,2,0) |
| 42.40 | 2.1318 | 26.5 | (0,0,3) |
| 45.47 | 1.9947 | 2.6 | (1,1,-2) |
| 48.28 | 1.8852 | 7.3 | (1,2,1) |
| 48.44 | 1.8792 | 5.9 | (1,2,0) |
| 49.54 | 1.8400 | 2.0 | (1,0,3) |
| 50.07 | 1.8217 | 25.5 | (2,0,0) |
| 50.96 | 1.7921 | 5.8 | (0,1,-3) |
| 52.44 | 1.7448 | 1.6 | (1,2,2) |
| 52.90 | 1.7307 | 7.1 | (1,2,-1) |
| 54.54 | 1.6824 | 1.9 | (2,1,0) |
| 54.95 | 1.6710 | 5.7 | (0,2,-2) |
| 57.61 | 1.5999 | 2.9 | (0,1,4) |
| 60.33 | 1.5342 | 2.5 | (2,1,2) |
| 62.49 | 1.4862 | 1.8 | (0,3,1) |
| 63.55 | 1.4641 | 6.4 | (1,0,4) |
Energy Properties
Formation Energy/atom
0.23119
eV/atom
Energy/atom
-3.92918
eV/atom
Energy above Hull
0.2855
eV/atom
Uncorrected Energy
-3.9765
eV/atom
Volume/atom
17.33
ų
c/a Ratio
1.7859
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
0.512
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073419
Reference Citation
The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073419, 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 3.64344700
_cell_length_b 4.46311300
_cell_length_c 6.50664674
_cell_angle_alpha 79.39382258
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSi2
_chemical_formula_sum 'Mg2 Si4'
_cell_volume 103.99770509
_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 0.25000000 0.93497500 0.20041400 1.0
Mg Mg1 1 0.75000000 0.06502500 0.79958600 1.0
Si Si2 1 0.25000000 0.33965700 0.46525600 1.0
Si Si3 1 0.75000000 0.44587800 0.13053100 1.0
Si Si4 1 0.25000000 0.55412200 0.86946900 1.0
Si Si5 1 0.75000000 0.66034300 0.53474400 1.0
