Mg2Si
Traditional Materials TRAMP-ID: mp-1074703 · Space group: P1 (#1)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074703
Elements
2
Sites
12
Density
2.0625
g/cm³
Volume
246.99
ų
Cell a
5.5167
Å
Cell b
6.9162
Å
Cell c
7.7297
Å
α Angle
95.53
°
β Angle
110.77
°
γ Angle
111.82
°
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 |
|---|---|---|---|
| 12.69 | 6.9732 | 90.6 | (0,0,1) |
| 14.30 | 6.1947 | 29.2 | (0,1,0) |
| 16.45 | 5.3876 | 3.0 | (0,1,-1) |
| 17.93 | 4.9465 | 14.8 | (1,0,-1) |
| 18.21 | 4.8717 | 8.5 | (1,-1,0) |
| 19.12 | 4.6418 | 1.9 | (1,0,0) |
| 19.60 | 4.5284 | 19.4 | (1,-1,-1) |
| 21.55 | 4.1240 | 19.5 | (0,1,1) |
| 24.62 | 3.6165 | 1.7 | (1,0,-2) |
| 24.64 | 3.6123 | 5.8 | (1,-1,1) |
| 25.55 | 3.4866 | 2.8 | (0,0,2) |
| 25.82 | 3.4508 | 5.3 | (0,1,-2) |
| 25.99 | 3.4281 | 4.4 | (1,1,-1) |
| 26.74 | 3.3338 | 10.0 | (1,-2,0) |
| 27.21 | 3.2776 | 2.5 | (1,0,1) |
| 27.72 | 3.2187 | 1.1 | (1,-1,-2) |
| 28.29 | 3.1551 | 19.9 | (0,2,-1) |
| 28.62 | 3.1188 | 14.8 | (1,1,0) |
| 28.82 | 3.0973 | 7.6 | (0,2,0) |
| 29.42 | 3.0357 | 20.9 | (1,1,-2) |
| 29.46 | 3.0320 | 12.5 | (1,-2,-1) |
| 29.94 | 2.9841 | 26.4 | (1,-2,1) |
| 32.47 | 2.7570 | 21.3 | (2,-1,-1) |
| 32.62 | 2.7455 | 23.5 | (0,1,2) |
Energy Properties
Formation Energy/atom
0.11333
eV/atom
Energy/atom
-2.78208
eV/atom
Energy above Hull
0.2219
eV/atom
Uncorrected Energy
-2.8058
eV/atom
Volume/atom
20.58
ų
c/a Ratio
1.4011
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0100
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
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-1074703
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074703, 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 5.51672100
_cell_length_b 6.91621408
_cell_length_c 7.72967269
_cell_angle_alpha 95.53201802
_cell_angle_beta 110.76752070
_cell_angle_gamma 111.82316022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 246.99361141
_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 0.68483100 0.26057900 0.81133400 1.0
Mg Mg1 1 0.14842200 0.56459900 0.71808600 1.0
Mg Mg2 1 0.01381900 0.04755000 0.63064300 1.0
Mg Mg3 1 0.38119800 0.05319800 0.36609000 1.0
Mg Mg4 1 0.53522600 0.56028700 0.51115500 1.0
Mg Mg5 1 0.38753800 0.35800800 0.07372000 1.0
Mg Mg6 1 0.91470100 0.24811000 0.25327500 1.0
Mg Mg7 1 0.80996300 0.84446500 0.93586600 1.0
Si Si8 1 0.65252500 0.82574500 0.24979100 1.0
Si Si9 1 0.37302400 0.96718100 0.96904500 1.0
Si Si10 1 0.97100500 0.65348200 0.36927300 1.0
Si Si11 1 0.12832800 0.61726500 0.11183300 1.0
