Mg2Si3
传统材料 TRAMP-ID: mp-1073016 · Space group: P-1 (#2)
Basic Information
Formula
Mg2Si3
MP-ID
mp-1073016
Elements
2
Sites
10
Density
2.4855
g/cm³
Volume
177.53
ų
Cell a
4.4155
Å
Cell b
5.2846
Å
Cell c
8.5722
Å
α Angle
76.80
°
β Angle
77.10
°
γ Angle
67.24
°
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 |
|---|---|---|---|
| 10.72 | 8.2510 | 19.0 | (0,0,1) |
| 18.44 | 4.8119 | 12.1 | (0,1,0) |
| 22.08 | 4.0255 | 7.7 | (1,0,0) |
| 22.85 | 3.8913 | 11.0 | (1,1,1) |
| 26.14 | 3.4095 | 2.6 | (0,1,2) |
| 28.23 | 3.1615 | 2.4 | (1,1,-1) |
| 28.56 | 3.1253 | 2.4 | (1,0,2) |
| 30.69 | 2.9128 | 7.9 | (0,1,-2) |
| 32.56 | 2.7503 | 5.8 | (0,0,3) |
| 33.35 | 2.6865 | 32.6 | (1,0,-2) |
| 33.71 | 2.6589 | 29.3 | (1,-1,0) |
| 34.69 | 2.5859 | 33.6 | (1,1,3) |
| 34.88 | 2.5726 | 25.4 | (1,2,1) |
| 34.92 | 2.5691 | 7.3 | (0,1,3) |
| 35.34 | 2.5396 | 9.8 | (1,-1,1) |
| 35.60 | 2.5220 | 4.0 | (1,-1,-1) |
| 36.05 | 2.4913 | 54.8 | (1,1,-2) |
| 36.08 | 2.4893 | 11.6 | (1,2,0) |
| 36.70 | 2.4487 | 52.3 | (1,0,3) |
| 37.09 | 2.4239 | 3.3 | (1,2,2) |
| 37.24 | 2.4145 | 6.6 | (0,2,1) |
| 37.38 | 2.4059 | 31.3 | (0,2,0) |
| 40.13 | 2.2472 | 31.8 | (1,-1,2) |
| 40.26 | 2.2402 | 11.4 | (0,1,-3) |
Energy Properties
Formation Energy/atom
0.11649
eV/atom
Energy/atom
-3.79089
eV/atom
Energy above Hull
0.1817
eV/atom
Uncorrected Energy
-3.8335
eV/atom
Volume/atom
17.75
ų
c/a Ratio
1.9414
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0038
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.546
Family
Binary Alloy
Matrix Element
Si · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073016
Reference Citation
The crystal structure and related material properties of Mg2Si3 were obtained from the Materials Project database (MP-ID: mp-1073016, 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 4.41545200
_cell_length_b 5.28455572
_cell_length_c 8.57219053
_cell_angle_alpha 76.79873801
_cell_angle_beta 77.10269155
_cell_angle_gamma 67.24040169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Si3
_chemical_formula_sum 'Mg4 Si6'
_cell_volume 177.53489071
_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 0.67482300 0.22945300 0.90948900 1.0
Mg Mg1 1 0.32517700 0.77054700 0.09051100 1.0
Mg Mg2 1 0.49545100 0.83216100 0.67840000 1.0
Mg Mg3 1 0.50454900 0.16783900 0.32160000 1.0
Si Si4 1 0.85129600 0.21569500 0.56513700 1.0
Si Si5 1 0.78995200 0.57966500 0.34004000 1.0
Si Si6 1 0.21004800 0.42033500 0.65996000 1.0
Si Si7 1 0.14870400 0.78430500 0.43486300 1.0
Si Si8 1 0.96737500 0.68048100 0.88339100 1.0
Si Si9 1 0.03262500 0.31951900 0.11660900 1.0
