Mg4Si3
Traditional Materials TRAMP-ID: mp-1074538 · Space group: P-1 (#2)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074538
Elements
2
Sites
7
Density
2.1927
g/cm³
Volume
137.43
ų
Cell a
4.3618
Å
Cell b
5.5326
Å
Cell c
6.4775
Å
α Angle
78.95
°
β Angle
71.88
°
γ Angle
68.21
°
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 |
|---|---|---|---|
| 14.44 | 6.1333 | 2.2 | (0,0,1) |
| 17.33 | 5.1180 | 4.0 | (0,1,0) |
| 22.76 | 3.9073 | 3.9 | (1,0,0) |
| 23.43 | 3.7965 | 3.4 | (1,1,1) |
| 23.56 | 3.7764 | 18.0 | (1,0,1) |
| 23.58 | 3.7727 | 35.2 | (0,1,-1) |
| 23.58 | 3.7726 | 11.1 | (1,1,0) |
| 29.12 | 3.0667 | 23.9 | (0,0,2) |
| 30.18 | 2.9611 | 25.0 | (1,0,-1) |
| 31.20 | 2.8669 | 14.2 | (1,1,2) |
| 31.54 | 2.8363 | 12.6 | (1,1,-1) |
| 32.01 | 2.7961 | 25.3 | (1,0,2) |
| 33.17 | 2.7008 | 54.4 | (1,-1,0) |
| 34.14 | 2.6262 | 54.2 | (1,2,1) |
| 34.41 | 2.6063 | 1.1 | (1,-1,1) |
| 34.91 | 2.5703 | 1.8 | (1,2,0) |
| 35.07 | 2.5590 | 22.9 | (0,2,0) |
| 35.40 | 2.5359 | 29.8 | (0,1,-2) |
| 36.87 | 2.4376 | 43.6 | (0,2,1) |
| 38.20 | 2.3561 | 52.5 | (1,-1,-1) |
| 39.30 | 2.2924 | 5.6 | (0,2,-1) |
| 39.46 | 2.2835 | 52.9 | (1,2,2) |
| 41.43 | 2.1796 | 73.6 | (1,-1,2) |
| 41.43 | 2.1796 | 100.0 | (2,1,1) |
Energy Properties
Formation Energy/atom
0.07463
eV/atom
Energy/atom
-3.18221
eV/atom
Energy above Hull
0.1677
eV/atom
Uncorrected Energy
-3.2126
eV/atom
Volume/atom
19.63
ų
c/a Ratio
1.4850
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.429
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.751
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074538
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074538, 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 4.36181800
_cell_length_b 5.53263963
_cell_length_c 6.47747132
_cell_angle_alpha 78.95244167
_cell_angle_beta 71.88090945
_cell_angle_gamma 68.20559235
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg4 Si3'
_cell_volume 137.43150156
_cell_formula_units_Z 1
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 0.60969900 0.71251800 0.09793300 1.0
Mg Mg1 1 0.17218200 0.20162800 0.44428400 1.0
Mg Mg2 1 0.82781800 0.79837200 0.55571600 1.0
Mg Mg3 1 0.39030100 0.28748200 0.90206700 1.0
Si Si4 1 0.50000000 0.50000000 0.50000000 1.0
Si Si5 1 0.83156900 0.13972900 0.16839800 1.0
Si Si6 1 0.16843100 0.86027100 0.83160200 1.0
