Mg2Si
Traditional Materials TRAMP-ID: mp-1074665 · Space group: P1 (#1)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074665
Elements
2
Sites
12
Density
2.0160
g/cm³
Volume
252.69
ų
Cell a
5.6309
Å
Cell b
7.0410
Å
Cell c
7.4019
Å
α Angle
72.50
°
β Angle
68.95
°
γ Angle
70.52
°
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 |
|---|---|---|---|
| 13.10 | 6.7601 | 26.2 | (0,0,1) |
| 13.63 | 6.4961 | 7.7 | (0,1,0) |
| 16.87 | 5.2552 | 19.1 | (0,1,1) |
| 17.44 | 5.0839 | 15.9 | (1,0,0) |
| 18.36 | 4.8332 | 21.2 | (1,1,1) |
| 18.57 | 4.7773 | 2.4 | (1,0,1) |
| 19.25 | 4.6100 | 6.4 | (1,1,0) |
| 20.82 | 4.2660 | 12.8 | (0,1,-1) |
| 25.56 | 3.4852 | 5.9 | (1,1,2) |
| 26.37 | 3.3801 | 1.4 | (0,0,2) |
| 26.62 | 3.3484 | 10.6 | (1,2,1) |
| 27.08 | 3.2930 | 1.3 | (1,-1,1) |
| 27.15 | 3.2843 | 4.2 | (1,0,2) |
| 27.46 | 3.2481 | 5.5 | (0,2,0) |
| 27.50 | 3.2433 | 11.1 | (1,1,-1) |
| 27.92 | 3.1955 | 1.6 | (0,2,1) |
| 28.62 | 3.1188 | 4.4 | (1,2,0) |
| 29.21 | 3.0572 | 12.2 | (1,-1,-1) |
| 31.87 | 2.8084 | 9.1 | (2,1,1) |
| 32.27 | 2.7739 | 2.5 | (0,1,-2) |
| 32.96 | 2.7175 | 9.3 | (0,2,-1) |
| 33.91 | 2.6432 | 1.3 | (2,0,1) |
| 34.12 | 2.6276 | 63.3 | (0,2,2) |
| 34.48 | 2.6012 | 4.8 | (2,1,0) |
Energy Properties
Formation Energy/atom
0.13401
eV/atom
Energy/atom
-2.76141
eV/atom
Energy above Hull
0.2426
eV/atom
Uncorrected Energy
-2.7851
eV/atom
Volume/atom
21.06
ų
c/a Ratio
1.3145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0053
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.751
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074665
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074665, 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 5.63092600
_cell_length_b 7.04100716
_cell_length_c 7.40186722
_cell_angle_alpha 72.49551485
_cell_angle_beta 68.94926419
_cell_angle_gamma 70.52423406
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 252.68511989
_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 0.52110600 0.19022500 0.26628200 1.0
Mg Mg1 1 0.50392500 0.25684500 0.65200900 1.0
Mg Mg2 1 0.01211700 0.41785300 0.05352300 1.0
Mg Mg3 1 0.55243400 0.49932700 0.90071600 1.0
Mg Mg4 1 0.98988300 0.50059000 0.47230500 1.0
Mg Mg5 1 0.02244300 0.01035600 0.41603000 1.0
Mg Mg6 1 0.51501900 0.66932500 0.27182100 1.0
Mg Mg7 1 0.00900800 0.07341700 0.84717700 1.0
Si Si8 1 0.74154200 0.81887000 0.83523400 1.0
Si Si9 1 0.36381600 0.04393600 0.04033200 1.0
Si Si10 1 0.21547800 0.66442600 0.67650600 1.0
Si Si11 1 0.55333800 0.85471900 0.56853300 1.0
