Mg2Si
Traditional Materials TRAMP-ID: mp-1074700 · Space group: P1 (#1)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074700
Elements
2
Sites
12
Density
2.1148
g/cm³
Volume
240.88
ų
Cell a
5.6632
Å
Cell b
6.8999
Å
Cell c
7.0642
Å
α Angle
108.57
°
β Angle
104.46
°
γ Angle
101.84
°
Space Group
P1
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 |
|---|---|---|---|
| 14.06 | 6.2986 | 9.2 | (0,0,1) |
| 14.24 | 6.2182 | 8.9 | (0,1,0) |
| 15.64 | 5.6659 | 3.2 | (0,1,-1) |
| 17.01 | 5.2134 | 7.5 | (1,0,0) |
| 18.03 | 4.9196 | 5.4 | (1,0,-1) |
| 18.51 | 4.7934 | 16.1 | (1,-1,0) |
| 22.92 | 3.8809 | 18.3 | (1,1,-1) |
| 23.19 | 3.8357 | 4.9 | (1,-1,-1) |
| 23.45 | 3.7935 | 8.3 | (1,-1,1) |
| 23.71 | 3.7532 | 6.0 | (0,1,1) |
| 25.61 | 3.4778 | 6.0 | (1,0,1) |
| 26.57 | 3.3554 | 1.2 | (0,2,-1) |
| 27.68 | 3.2231 | 2.6 | (1,0,-2) |
| 28.34 | 3.1493 | 1.2 | (0,0,2) |
| 28.71 | 3.1091 | 1.1 | (0,2,0) |
| 29.36 | 3.0425 | 7.0 | (1,-2,1) |
| 31.58 | 2.8329 | 40.3 | (0,2,-2) |
| 32.41 | 2.7627 | 25.4 | (2,0,-1) |
| 32.88 | 2.7240 | 42.3 | (2,-1,0) |
| 33.35 | 2.6868 | 43.2 | (2,-1,-1) |
| 33.88 | 2.6460 | 55.9 | (1,-1,-2) |
| 33.92 | 2.6426 | 61.9 | (1,2,-1) |
| 34.25 | 2.6183 | 22.7 | (1,-1,2) |
| 34.30 | 2.6141 | 12.9 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
0.05335
eV/atom
Energy/atom
-2.84207
eV/atom
Energy above Hull
0.1619
eV/atom
Uncorrected Energy
-2.8657
eV/atom
Volume/atom
20.07
ų
c/a Ratio
1.2474
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
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
0.805
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074700
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074700, 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 5.66316300
_cell_length_b 6.89986282
_cell_length_c 7.06414525
_cell_angle_alpha 108.56946244
_cell_angle_beta 104.45851183
_cell_angle_gamma 101.83886667
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 240.88132805
_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 0.67212800 0.74708700 0.02447800 1.0
Mg Mg1 1 0.66389000 0.35177000 0.17625600 1.0
Mg Mg2 1 0.15799300 0.22144600 0.23295800 1.0
Mg Mg3 1 0.47248500 0.27038600 0.67419300 1.0
Mg Mg4 1 0.54723600 0.68355700 0.51209600 1.0
Mg Mg5 1 0.87253200 0.08838900 0.51620800 1.0
Mg Mg6 1 0.11313600 0.48762100 0.96798700 1.0
Mg Mg7 1 0.21358700 0.91898900 0.83332800 1.0
Si Si8 1 0.04917500 0.75084300 0.37359600 1.0
Si Si9 1 0.09942100 0.49985500 0.57083800 1.0
Si Si10 1 0.37473500 0.91806400 0.25176500 1.0
Si Si11 1 0.76403400 0.06251200 0.86630700 1.0
