Mg2Si
Traditional Materials TRAMP-ID: mp-1074636 · Space group: P1 (#1)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074636
Elements
2
Sites
12
Density
2.0820
g/cm³
Volume
244.68
ų
Cell a
5.5938
Å
Cell b
6.5408
Å
Cell c
7.1870
Å
α Angle
99.29
°
β Angle
101.40
°
γ Angle
103.46
°
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 |
|---|---|---|---|
| 12.87 | 6.8766 | 29.5 | (0,0,1) |
| 14.27 | 6.2087 | 20.8 | (0,1,0) |
| 16.81 | 5.2743 | 3.2 | (1,0,0) |
| 17.03 | 5.2058 | 7.1 | (0,1,-1) |
| 18.52 | 4.7900 | 1.3 | (1,0,-1) |
| 18.86 | 4.7048 | 19.8 | (1,-1,0) |
| 21.26 | 4.1783 | 2.7 | (0,1,1) |
| 22.31 | 3.9840 | 5.5 | (1,-1,-1) |
| 23.48 | 3.7893 | 13.9 | (1,-1,1) |
| 24.55 | 3.6262 | 2.8 | (1,1,-1) |
| 24.96 | 3.5668 | 4.5 | (1,1,0) |
| 26.77 | 3.3305 | 1.3 | (0,1,-2) |
| 28.76 | 3.1043 | 1.8 | (0,2,0) |
| 29.11 | 3.0673 | 6.0 | (1,-2,0) |
| 30.42 | 2.9388 | 8.0 | (1,1,-2) |
| 31.05 | 2.8799 | 4.9 | (1,-2,1) |
| 31.39 | 2.8499 | 19.5 | (1,-1,-2) |
| 31.43 | 2.8461 | 18.9 | (1,1,1) |
| 32.39 | 2.7639 | 24.8 | (0,1,2) |
| 32.82 | 2.7287 | 54.2 | (1,-2,-1) |
| 33.07 | 2.7086 | 17.0 | (2,-1,0) |
| 33.09 | 2.7076 | 11.6 | (1,-1,2) |
| 33.27 | 2.6927 | 52.0 | (2,0,-1) |
| 33.61 | 2.6667 | 53.6 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
0.09013
eV/atom
Energy/atom
-2.80529
eV/atom
Energy above Hull
0.1987
eV/atom
Uncorrected Energy
-2.8290
eV/atom
Volume/atom
20.39
ų
c/a Ratio
1.2848
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
0.780
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074636
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074636, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59383100
_cell_length_b 6.54074713
_cell_length_c 7.18696687
_cell_angle_alpha 99.28628887
_cell_angle_beta 101.39521189
_cell_angle_gamma 103.46437227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 244.68472087
_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 0.72216600 0.55693200 0.94152800 1.0
Mg Mg1 1 0.13181700 0.35323300 0.80947100 1.0
Mg Mg2 1 0.62536000 0.07207000 0.88643700 1.0
Mg Mg3 1 0.42557100 0.79798900 0.16605500 1.0
Mg Mg4 1 0.37357100 0.15970600 0.49671800 1.0
Mg Mg5 1 0.46345800 0.65323600 0.54494000 1.0
Mg Mg6 1 0.07075300 0.80754600 0.73069200 1.0
Mg Mg7 1 0.90773300 0.35884200 0.31841000 1.0
Si Si8 1 0.07999500 0.04071300 0.08637600 1.0
Si Si9 1 0.97565300 0.79807600 0.31163900 1.0
Si Si10 1 0.41902200 0.37522300 0.18857800 1.0
Si Si11 1 0.80537100 0.02632200 0.51915600 1.0
