Mg2Si
Traditional Materials TRAMP-ID: mp-1074668 · Space group: P1 (#1)
Basic Information
Formula
Mg2Si
MP-ID
mp-1074668
Elements
2
Sites
12
Density
2.1265
g/cm³
Volume
239.56
ų
Cell a
5.9232
Å
Cell b
6.6983
Å
Cell c
6.9273
Å
α Angle
72.41
°
β Angle
68.39
°
γ Angle
74.23
°
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 |
|---|---|---|---|
| 14.10 | 6.2797 | 11.3 | (0,1,0) |
| 14.12 | 6.2741 | 1.8 | (0,0,1) |
| 16.37 | 5.4159 | 3.8 | (1,0,0) |
| 17.58 | 5.0444 | 7.4 | (0,1,1) |
| 17.99 | 4.9304 | 1.1 | (1,0,1) |
| 18.69 | 4.7467 | 1.9 | (1,1,1) |
| 19.61 | 4.5267 | 5.5 | (1,1,0) |
| 22.18 | 4.0088 | 2.1 | (0,1,-1) |
| 24.84 | 3.5839 | 3.1 | (1,0,-1) |
| 26.53 | 3.3594 | 1.4 | (1,-1,1) |
| 27.98 | 3.1888 | 1.8 | (1,2,1) |
| 28.43 | 3.1398 | 4.3 | (0,2,0) |
| 28.45 | 3.1370 | 1.3 | (0,0,2) |
| 28.56 | 3.1250 | 2.6 | (1,-1,-1) |
| 28.78 | 3.1022 | 1.9 | (0,2,1) |
| 28.80 | 3.1004 | 4.7 | (1,1,-1) |
| 28.80 | 3.1002 | 1.8 | (0,1,2) |
| 30.67 | 2.9154 | 10.9 | (2,1,1) |
| 31.64 | 2.8278 | 23.4 | (2,0,1) |
| 32.69 | 2.7393 | 21.8 | (1,2,2) |
| 33.08 | 2.7080 | 10.5 | (2,0,0) |
| 33.58 | 2.6685 | 11.3 | (2,1,0) |
| 34.22 | 2.6200 | 12.4 | (2,1,2) |
| 34.72 | 2.5840 | 44.1 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.09681
eV/atom
Energy/atom
-2.79861
eV/atom
Energy above Hull
0.2054
eV/atom
Uncorrected Energy
-2.8223
eV/atom
Volume/atom
19.96
ų
c/a Ratio
1.1695
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
0.776
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074668
Reference Citation
The crystal structure and related material properties of Mg2Si were obtained from the Materials Project database (MP-ID: mp-1074668, 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 5.92322900
_cell_length_b 6.69828649
_cell_length_c 6.92730244
_cell_angle_alpha 72.41326511
_cell_angle_beta 68.39114062
_cell_angle_gamma 74.23085457
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si
_chemical_formula_sum 'Mg8 Si4'
_cell_volume 239.55759337
_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 0.87723200 0.80690400 0.10525000 1.0
Mg Mg1 1 0.93710400 0.21742600 0.19007500 1.0
Mg Mg2 1 0.43719200 0.14394200 0.22205400 1.0
Mg Mg3 1 0.29041100 0.52577200 0.85733800 1.0
Mg Mg4 1 0.05408500 0.89956500 0.57674800 1.0
Mg Mg5 1 0.03734700 0.45820200 0.46453100 1.0
Mg Mg6 1 0.73223400 0.59100400 0.89041000 1.0
Mg Mg7 1 0.38692500 0.08377100 0.76909500 1.0
Si Si8 1 0.52808300 0.51135100 0.39988600 1.0
Si Si9 1 0.60488100 0.79601300 0.52445600 1.0
Si Si10 1 0.30600300 0.77458900 0.16375000 1.0
Si Si11 1 0.80840400 0.19192100 0.83639700 1.0
