Mg4Si3
传统材料 TRAMP-ID: mp-1074279 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074279
Elements
2
Sites
14
Density
2.2861
g/cm³
Volume
263.63
ų
Cell a
5.6032
Å
Cell b
7.6313
Å
Cell c
8.0283
Å
α Angle
122.09
°
β Angle
111.01
°
γ Angle
89.93
°
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 |
|---|---|---|---|
| 14.11 | 6.2779 | 7.7 | (0,1,0) |
| 14.37 | 6.1654 | 4.2 | (0,0,1) |
| 17.31 | 5.1235 | 7.1 | (1,0,-1) |
| 17.46 | 5.0788 | 2.1 | (1,0,0) |
| 19.67 | 4.5129 | 13.3 | (1,1,-1) |
| 19.68 | 4.5115 | 6.7 | (1,-1,0) |
| 23.82 | 3.7355 | 3.0 | (1,1,-2) |
| 23.85 | 3.7308 | 2.3 | (0,1,-2) |
| 24.05 | 3.7001 | 1.8 | (1,-1,1) |
| 25.05 | 3.5544 | 1.9 | (1,1,0) |
| 25.36 | 3.5124 | 4.5 | (0,1,1) |
| 26.62 | 3.3481 | 3.0 | (0,2,-2) |
| 26.75 | 3.3327 | 1.8 | (1,0,-2) |
| 27.05 | 3.2959 | 3.7 | (1,0,1) |
| 28.43 | 3.1389 | 12.5 | (0,2,0) |
| 28.90 | 3.0894 | 1.7 | (1,-2,1) |
| 28.96 | 3.0827 | 8.0 | (0,0,2) |
| 29.75 | 3.0035 | 7.0 | (1,2,-1) |
| 31.95 | 2.8014 | 10.5 | (2,0,-1) |
| 34.36 | 2.6096 | 2.5 | (1,1,-3) |
| 34.63 | 2.5905 | 18.1 | (2,1,-2) |
| 34.69 | 2.5857 | 14.7 | (1,-1,2) |
| 34.72 | 2.5834 | 8.6 | (1,2,-3) |
| 34.80 | 2.5783 | 5.6 | (2,-1,0) |
Energy Properties
Formation Energy/atom
0.08101
eV/atom
Energy/atom
-3.17582
eV/atom
Energy above Hull
0.1741
eV/atom
Uncorrected Energy
-3.2063
eV/atom
Volume/atom
18.83
ų
c/a Ratio
1.4328
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0095
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.429
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.747
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074279
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074279, 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_Mg4Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60322385
_cell_length_b 7.63134085
_cell_length_c 8.02830779
_cell_angle_alpha 122.08521396
_cell_angle_beta 111.00967191
_cell_angle_gamma 89.93265344
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg8 Si6'
_cell_volume 263.63201241
_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 0.63840100 0.50610300 0.82268400 1.0
Mg Mg1 1 0.54758000 0.99477000 0.04321100 1.0
Mg Mg2 1 0.49549800 0.93257900 0.37771300 1.0
Mg Mg3 1 0.99138100 0.95320200 0.36568100 1.0
Mg Mg4 1 0.60354100 0.46625300 0.18152000 1.0
Mg Mg5 1 0.08973000 0.71762100 0.59857300 1.0
Mg Mg6 1 0.24349900 0.30902500 0.33908200 1.0
Mg Mg7 1 0.98405100 0.15971100 0.83633500 1.0
Si Si8 1 0.43403200 0.10365900 0.75111800 1.0
Si Si9 1 0.17909100 0.56828600 0.89062500 1.0
Si Si10 1 0.01362900 0.88954400 0.98531600 1.0
Si Si11 1 0.60865600 0.76705700 0.64161800 1.0
Si Si12 1 0.11049300 0.56170300 0.18439000 1.0
Si Si13 1 0.81029800 0.32042600 0.48218500 1.0
