Mg2Si3
传统材料 TRAMP-ID: mp-1073035 · Space group: P-1 (#2)
Basic Information
Formula
Mg2Si3
MP-ID
mp-1073035
Elements
2
Sites
10
Density
2.3257
g/cm³
Volume
189.73
ų
Cell a
4.3314
Å
Cell b
5.5001
Å
Cell c
8.2954
Å
α Angle
100.63
°
β Angle
91.47
°
γ Angle
101.78
°
Space Group
P-1
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 |
|---|---|---|---|
| 10.88 | 8.1355 | 5.2 | (0,0,1) |
| 16.78 | 5.2822 | 14.0 | (0,1,0) |
| 18.17 | 4.8836 | 1.2 | (0,1,-1) |
| 21.85 | 4.0677 | 1.5 | (0,0,2) |
| 23.99 | 3.7093 | 11.6 | (1,-1,0) |
| 24.34 | 3.6567 | 13.9 | (1,0,1) |
| 24.91 | 3.5751 | 29.5 | (0,1,-2) |
| 27.19 | 3.2793 | 1.6 | (1,-1,-1) |
| 29.44 | 3.0336 | 15.3 | (1,0,-2) |
| 29.73 | 3.0053 | 100.0 | (1,1,0) |
| 30.04 | 2.9749 | 5.8 | (1,1,-1) |
| 30.22 | 2.9577 | 11.1 | (0,1,2) |
| 31.49 | 2.8406 | 48.1 | (1,0,2) |
| 33.03 | 2.7118 | 26.8 | (0,0,3) |
| 33.37 | 2.6854 | 1.1 | (1,1,1) |
| 33.58 | 2.6685 | 9.5 | (0,2,-1) |
| 33.94 | 2.6411 | 25.3 | (0,2,0) |
| 33.96 | 2.6397 | 23.2 | (1,-1,-2) |
| 34.11 | 2.6283 | 24.6 | (0,1,-3) |
| 34.20 | 2.6218 | 4.1 | (1,1,-2) |
| 36.06 | 2.4908 | 23.9 | (1,-2,0) |
| 36.16 | 2.4840 | 58.5 | (1,-2,1) |
| 36.81 | 2.4418 | 8.2 | (0,2,-2) |
| 37.80 | 2.3802 | 11.6 | (0,2,1) |
Energy Properties
Formation Energy/atom
0.14204
eV/atom
Energy/atom
-3.76534
eV/atom
Energy above Hull
0.2072
eV/atom
Uncorrected Energy
-3.8079
eV/atom
Volume/atom
18.97
ų
c/a Ratio
1.9152
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.600
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.528
Family
Binary Alloy
Matrix Element
Si · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073035
Reference Citation
The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073035, 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_Mg2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33139000
_cell_length_b 5.50008344
_cell_length_c 8.29536928
_cell_angle_alpha 100.62790634
_cell_angle_beta 91.46585815
_cell_angle_gamma 101.77773382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg4 Si6'
_cell_volume 189.73041880
_cell_formula_units_Z 2
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 0.19999800 0.33900000 0.58026400 1.0
Mg Mg1 1 0.80000200 0.66100000 0.41973600 1.0
Mg Mg2 1 0.84732600 0.77419000 0.80063600 1.0
Mg Mg3 1 0.15267400 0.22581000 0.19936400 1.0
Si Si4 1 0.98955400 0.34460800 0.87941600 1.0
Si Si5 1 0.54885100 0.87263800 0.11677000 1.0
Si Si6 1 0.45114900 0.12736200 0.88323000 1.0
Si Si7 1 0.01044600 0.65539200 0.12058400 1.0
Si Si8 1 0.37013300 0.86956600 0.60040700 1.0
Si Si9 1 0.62986700 0.13043400 0.39959300 1.0
