Mg2Si
Traditional Materials TRAMP-ID: mp-1074669 · Space group: P-1 (#2)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074669
Elements
2
Sites
6
Density
2.2370
g/cm³
Volume
113.87
ų
Cell a
2.9779
Å
Cell b
5.0357
Å
Cell c
7.7425
Å
α Angle
92.62
°
β Angle
100.95
°
γ Angle
90.00
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 20.72 | 4.2866 | 2.8 | (0,1,-1) |
| 21.64 | 4.1063 | 1.6 | (0,1,1) |
| 34.92 | 2.5694 | 21.2 | (1,0,1) |
| 35.00 | 2.5640 | 22.4 | (1,0,-2) |
| 35.47 | 2.5311 | 34.9 | (0,0,3) |
| 35.70 | 2.5151 | 100.0 | (0,2,0) |
| 38.98 | 2.3104 | 62.5 | (1,-1,1) |
| 39.05 | 2.3066 | 61.1 | (1,1,-2) |
| 39.09 | 2.3046 | 49.0 | (0,1,-3) |
| 39.77 | 2.2666 | 57.8 | (1,1,1) |
| 39.84 | 2.2628 | 56.9 | (1,-1,-2) |
| 40.64 | 2.2198 | 44.6 | (0,1,3) |
| 49.91 | 1.8272 | 13.2 | (0,2,-3) |
| 50.15 | 1.8189 | 6.8 | (1,-2,1) |
| 50.21 | 1.8171 | 7.1 | (1,2,-2) |
| 51.44 | 1.7765 | 7.0 | (1,2,1) |
| 51.50 | 1.7746 | 7.5 | (1,-2,-2) |
| 52.47 | 1.7439 | 10.3 | (0,2,3) |
| 62.37 | 1.4889 | 18.4 | (2,0,-1) |
| 63.28 | 1.4696 | 16.5 | (1,0,4) |
| 63.42 | 1.4666 | 16.5 | (1,0,-5) |
| 65.30 | 1.4289 | 9.9 | (0,3,-3) |
| 65.78 | 1.4196 | 12.7 | (1,-3,1) |
| 65.83 | 1.4188 | 12.4 | (1,3,-2) |
Energy Properties
Formation Energy/atom
0.15998
eV/atom
Energy/atom
-2.73544
eV/atom
Energy above Hull
0.2686
eV/atom
Uncorrected Energy
-2.7591
eV/atom
Volume/atom
18.98
ų
c/a Ratio
2.6000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0193
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.734
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074669
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074669, 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_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97787400
_cell_length_b 5.03567701
_cell_length_c 7.74252266
_cell_angle_alpha 92.62344524
_cell_angle_beta 100.95140255
_cell_angle_gamma 90.00300378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg4 Si2'
_cell_volume 113.86545785
_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 0.76866300 0.75151500 0.54025800 1.0
Mg Mg1 1 0.56469400 0.25503800 0.11384500 1.0
Mg Mg2 1 0.23133700 0.24848500 0.45974200 1.0
Mg Mg3 1 0.43530600 0.74496200 0.88615500 1.0
Si Si4 1 0.88379200 0.24333400 0.77736800 1.0
Si Si5 1 0.11620800 0.75666600 0.22263200 1.0
