Mg4Si3
传统材料 TRAMP-ID: mp-1074517 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074517
Elements
2
Sites
14
Density
2.2519
g/cm³
Volume
267.64
ų
Cell a
5.5472
Å
Cell b
7.2189
Å
Cell c
7.5141
Å
α Angle
108.51
°
β Angle
95.23
°
γ Angle
106.75
°
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 |
|---|---|---|---|
| 14.97 | 5.9174 | 4.2 | (0,1,-1) |
| 17.04 | 5.2033 | 1.4 | (1,0,0) |
| 17.95 | 4.9405 | 6.5 | (1,-1,0) |
| 19.11 | 4.6432 | 4.2 | (1,0,-1) |
| 21.13 | 4.2050 | 2.0 | (1,-1,1) |
| 21.88 | 4.0621 | 7.7 | (0,1,1) |
| 22.92 | 3.8796 | 11.7 | (1,-1,-1) |
| 23.29 | 3.8196 | 6.4 | (1,0,1) |
| 24.23 | 3.6731 | 9.7 | (0,1,-2) |
| 24.28 | 3.6653 | 7.9 | (1,1,-1) |
| 25.52 | 3.4898 | 3.4 | (0,0,2) |
| 27.15 | 3.2849 | 6.9 | (1,-2,1) |
| 27.21 | 3.2772 | 4.0 | (1,-2,0) |
| 27.67 | 3.2239 | 1.4 | (0,2,0) |
| 27.77 | 3.2127 | 9.4 | (1,0,-2) |
| 29.48 | 3.0301 | 2.7 | (1,1,-2) |
| 30.07 | 2.9723 | 1.6 | (1,-1,2) |
| 30.21 | 2.9587 | 5.1 | (0,2,-2) |
| 32.10 | 2.7882 | 6.8 | (1,1,1) |
| 32.50 | 2.7550 | 21.0 | (2,-1,0) |
| 32.65 | 2.7424 | 69.5 | (1,-1,-2) |
| 32.69 | 2.7391 | 39.2 | (1,-2,2) |
| 32.86 | 2.7257 | 19.2 | (1,-2,-1) |
| 33.31 | 2.6899 | 9.5 | (0,1,2) |
Energy Properties
Formation Energy/atom
0.07602
eV/atom
Energy/atom
-3.18081
eV/atom
Energy above Hull
0.1691
eV/atom
Uncorrected Energy
-3.2112
eV/atom
Volume/atom
19.12
ų
c/a Ratio
1.3546
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.750
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074517
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074517, 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_Mg4Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54721500
_cell_length_b 7.21894048
_cell_length_c 7.51409607
_cell_angle_alpha 108.51299218
_cell_angle_beta 95.23083461
_cell_angle_gamma 106.74883377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg8 Si6'
_cell_volume 267.64044585
_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 0.98382600 0.05370700 0.53637600 1.0
Mg Mg1 1 0.39074400 0.72505800 0.38871400 1.0
Mg Mg2 1 0.39654900 0.96780800 0.79400500 1.0
Mg Mg3 1 0.80513600 0.62025000 0.62111700 1.0
Mg Mg4 1 0.34476200 0.36320200 0.04723900 1.0
Mg Mg5 1 0.79167100 0.22758700 0.23195900 1.0
Mg Mg6 1 0.84617300 0.38860600 0.88999300 1.0
Mg Mg7 1 0.20336900 0.92192400 0.14242600 1.0
Si Si8 1 0.62393500 0.76531800 0.01154800 1.0
Si Si9 1 0.29755300 0.34291500 0.42404700 1.0
Si Si10 1 0.53723700 0.15551000 0.53102600 1.0
Si Si11 1 0.26213500 0.55084500 0.74224600 1.0
Si Si12 1 0.92278800 0.01577600 0.88707500 1.0
Si Si13 1 0.84408300 0.65150400 0.25216900 1.0
