Mg2Si
Traditional Materials TRAMP-ID: mp-1074772 · Space group: P1 (#1)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074772
Elements
2
Sites
12
Density
2.0884
g/cm³
Volume
243.93
ų
Cell a
5.8056
Å
Cell b
6.5018
Å
Cell c
7.2570
Å
α Angle
80.39
°
β Angle
70.78
°
γ Angle
70.93
°
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 |
|---|---|---|---|
| 12.95 | 6.8372 | 26.7 | (0,0,1) |
| 14.45 | 6.1315 | 5.9 | (0,1,0) |
| 16.91 | 5.2432 | 16.9 | (1,0,0) |
| 18.03 | 4.9196 | 6.3 | (1,0,1) |
| 18.79 | 4.7235 | 3.1 | (0,1,1) |
| 19.16 | 4.6329 | 1.8 | (1,1,1) |
| 20.08 | 4.4211 | 3.8 | (0,1,-1) |
| 24.25 | 3.6707 | 4.7 | (1,0,-1) |
| 26.07 | 3.4186 | 1.9 | (0,0,2) |
| 26.11 | 3.4134 | 2.1 | (1,1,-1) |
| 26.60 | 3.3512 | 1.2 | (1,0,2) |
| 26.63 | 3.3474 | 5.2 | (1,-1,1) |
| 26.92 | 3.3123 | 10.9 | (1,1,2) |
| 28.94 | 3.0852 | 2.1 | (1,2,1) |
| 29.13 | 3.0658 | 16.8 | (0,2,0) |
| 30.42 | 2.9386 | 16.0 | (1,-1,-1) |
| 30.78 | 2.9049 | 2.8 | (0,1,-2) |
| 31.12 | 2.8735 | 5.1 | (2,1,1) |
| 32.78 | 2.7319 | 29.1 | (2,0,1) |
| 32.80 | 2.7305 | 49.8 | (0,2,-1) |
| 33.01 | 2.7138 | 4.7 | (2,1,0) |
| 33.55 | 2.6713 | 4.9 | (1,-1,2) |
| 34.20 | 2.6216 | 13.0 | (2,0,0) |
| 34.32 | 2.6131 | 94.0 | (1,2,2) |
Energy Properties
Formation Energy/atom
0.11208
eV/atom
Energy/atom
-2.78334
eV/atom
Energy above Hull
0.2207
eV/atom
Uncorrected Energy
-2.8070
eV/atom
Volume/atom
20.33
ų
c/a Ratio
1.2500
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0168
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
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
0.765
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074772
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074772, 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 5.80564100
_cell_length_b 6.50179677
_cell_length_c 7.25697716
_cell_angle_alpha 80.39461203
_cell_angle_beta 70.77616094
_cell_angle_gamma 70.93359031
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 243.92531041
_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 0.92940400 0.95566300 0.17661200 1.0
Mg Mg1 1 0.79383500 0.83744800 0.81105700 1.0
Mg Mg2 1 0.32664800 0.63803700 0.83773600 1.0
Mg Mg3 1 0.63504400 0.22333200 0.54708800 1.0
Mg Mg4 1 0.92292200 0.46778900 0.17890100 1.0
Mg Mg5 1 0.18755600 0.58017500 0.46449800 1.0
Mg Mg6 1 0.26775600 0.04134700 0.42190600 1.0
Mg Mg7 1 0.93211000 0.29561500 0.80457400 1.0
Si Si8 1 0.68178200 0.69685800 0.50365500 1.0
Si Si9 1 0.52160600 0.33328100 0.16224300 1.0
Si Si10 1 0.44335200 0.75064500 0.12808400 1.0
Si Si11 1 0.35809500 0.17981100 0.96317800 1.0
