Mg2Si3
传统材料 TRAMP-ID: mp-1072992 · Space group: P-1 (#2)
Basic Information
Formula
Mg2Si3
MP-ID
mp-1072992
Elements
2
Sites
10
Density
2.4880
g/cm³
Volume
177.36
ų
Cell a
2.9822
Å
Cell b
7.8529
Å
Cell c
8.0829
Å
α Angle
110.20
°
β Angle
93.25
°
γ Angle
89.38
°
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 |
|---|---|---|---|
| 11.68 | 7.5737 | 2.6 | (0,0,1) |
| 12.01 | 7.3697 | 17.8 | (0,1,0) |
| 13.57 | 6.5267 | 3.9 | (0,1,-1) |
| 19.49 | 4.5541 | 1.4 | (0,1,1) |
| 22.91 | 3.8825 | 1.3 | (0,2,-1) |
| 24.15 | 3.6848 | 5.1 | (0,2,0) |
| 30.42 | 2.9384 | 1.4 | (0,2,1) |
| 31.67 | 2.8257 | 9.6 | (1,0,-1) |
| 32.54 | 2.7517 | 12.9 | (1,1,0) |
| 32.55 | 2.7510 | 1.2 | (1,1,-1) |
| 32.94 | 2.7192 | 12.9 | (1,0,1) |
| 34.27 | 2.6168 | 5.1 | (0,3,-1) |
| 35.49 | 2.5292 | 58.7 | (0,2,-3) |
| 35.56 | 2.5246 | 6.5 | (0,0,3) |
| 36.06 | 2.4905 | 52.4 | (0,3,-2) |
| 36.58 | 2.4566 | 26.9 | (0,3,0) |
| 36.71 | 2.4480 | 20.9 | (1,1,1) |
| 37.35 | 2.4074 | 100.0 | (1,0,-2) |
| 37.72 | 2.3847 | 2.9 | (1,2,-1) |
| 38.45 | 2.3410 | 28.3 | (1,-2,1) |
| 38.71 | 2.3264 | 11.8 | (1,-2,0) |
| 38.77 | 2.3226 | 44.8 | (1,-1,2) |
| 39.07 | 2.3054 | 48.7 | (1,2,0) |
| 39.58 | 2.2771 | 51.8 | (0,2,2) |
Energy Properties
Formation Energy/atom
0.23359
eV/atom
Energy/atom
-3.67379
eV/atom
Energy above Hull
0.2988
eV/atom
Uncorrected Energy
-3.7164
eV/atom
Volume/atom
17.74
ų
c/a Ratio
2.7104
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
0.467
Family
Binary Alloy
Matrix Element
Si · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1072992
Reference Citation
The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1072992, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98219500
_cell_length_b 7.85290525
_cell_length_c 8.08285944
_cell_angle_alpha 110.19818377
_cell_angle_beta 93.24892199
_cell_angle_gamma 89.37697889
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg4 Si6'
_cell_volume 177.35778311
_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 0.97484300 0.20095200 0.00386900 1.0
Mg Mg1 1 0.02515700 0.79904800 0.99613100 1.0
Mg Mg2 1 0.12194300 0.19548500 0.59200000 1.0
Mg Mg3 1 0.87805700 0.80451500 0.40800000 1.0
Si Si4 1 0.28038000 0.58367600 0.61996200 1.0
Si Si5 1 0.71962000 0.41632400 0.38003800 1.0
Si Si6 1 0.38183700 0.91938300 0.73104600 1.0
Si Si7 1 0.61816300 0.08061700 0.26895400 1.0
Si Si8 1 0.59990300 0.46448800 0.84344600 1.0
Si Si9 1 0.40009700 0.53551200 0.15655400 1.0
