Mg4Si3
Traditional Materials TRAMP-ID: mp-1074542 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074542
Elements
2
Sites
28
Density
2.2761
g/cm³
Volume
529.58
ų
Cell a
8.1863
Å
Cell b
11.3174
Å
Cell c
7.0797
Å
α Angle
116.45
°
β Angle
64.71
°
γ Angle
104.39
°
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 |
|---|---|---|---|
| 8.75 | 10.1063 | 4.3 | (0,1,0) |
| 14.15 | 6.2604 | 2.5 | (0,1,-1) |
| 14.34 | 6.1768 | 3.7 | (1,-1,0) |
| 15.36 | 5.7670 | 1.4 | (1,1,0) |
| 17.66 | 5.0231 | 4.4 | (1,-2,1) |
| 18.16 | 4.8855 | 2.9 | (0,2,-1) |
| 20.57 | 4.3172 | 16.5 | (1,-2,0) |
| 20.84 | 4.2633 | 5.2 | (1,1,1) |
| 22.02 | 4.0367 | 2.0 | (1,2,0) |
| 22.05 | 4.0310 | 4.0 | (2,-1,1) |
| 22.23 | 3.9985 | 3.6 | (1,1,-1) |
| 22.46 | 3.9585 | 5.7 | (1,0,-1) |
| 24.16 | 3.6844 | 7.4 | (1,-3,1) |
| 24.84 | 3.5838 | 1.4 | (0,3,-1) |
| 25.44 | 3.5012 | 1.8 | (1,-1,2) |
| 25.93 | 3.4367 | 2.5 | (1,-1,-1) |
| 27.32 | 3.2641 | 1.8 | (0,2,1) |
| 27.53 | 3.2404 | 5.1 | (2,1,1) |
| 28.12 | 3.1732 | 1.1 | (1,2,1) |
| 28.18 | 3.1671 | 2.8 | (1,0,2) |
| 28.39 | 3.1437 | 3.7 | (2,-1,2) |
| 28.52 | 3.1302 | 4.6 | (0,2,-2) |
| 29.94 | 2.9847 | 5.8 | (1,3,0) |
| 30.81 | 2.9019 | 3.3 | (1,3,-1) |
Energy Properties
Formation Energy/atom
0.09378
eV/atom
Energy/atom
-3.16305
eV/atom
Energy above Hull
0.1869
eV/atom
Uncorrected Energy
-3.1935
eV/atom
Volume/atom
18.91
ų
c/a Ratio
0.8648
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0034
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
0.739
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074542
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074542, 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 8.18628909
_cell_length_b 11.31736058
_cell_length_c 7.07971921
_cell_angle_alpha 116.45208142
_cell_angle_beta 64.70903697
_cell_angle_gamma 104.39182510
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 529.58238054
_cell_formula_units_Z 4
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 0.02539600 0.10916300 0.73925800 1.0
Mg Mg1 1 0.32794800 0.07176800 0.90223900 1.0
Mg Mg2 1 0.21653100 0.64756400 0.77031800 1.0
Mg Mg3 1 0.49577100 0.78387700 0.10574600 1.0
Mg Mg4 1 0.96223800 0.19324800 0.32736800 1.0
Mg Mg5 1 0.63115000 0.07486400 0.06267400 1.0
Mg Mg6 1 0.00880700 0.61332400 0.21716100 1.0
Mg Mg7 1 0.71364600 0.48842100 0.93032600 1.0
Mg Mg8 1 0.08717000 0.37177100 0.72699500 1.0
Mg Mg9 1 0.56225100 0.28119000 0.57023400 1.0
Mg Mg10 1 0.19123800 0.82705700 0.58210000 1.0
Mg Mg11 1 0.71949500 0.61288400 0.63882600 1.0
Mg Mg12 1 0.47927400 0.41071300 0.33793200 1.0
Mg Mg13 1 0.22891100 0.33229600 0.03817900 1.0
Mg Mg14 1 0.69459700 0.97868900 0.47469400 1.0
Mg Mg15 1 0.12866700 0.90794500 0.22829800 1.0
Si Si16 1 0.84391100 0.34156600 0.14342100 1.0
Si Si17 1 0.38401500 0.51513900 0.86737900 1.0
Si Si18 1 0.93463300 0.94751600 0.99689300 1.0
Si Si19 1 0.49260900 0.84663200 0.76527500 1.0
Si Si20 1 0.28604400 0.16737100 0.35370300 1.0
Si Si21 1 0.70854400 0.23157100 0.81211800 1.0
Si Si22 1 0.60977500 0.69090100 0.38101400 1.0
Si Si23 1 0.84965600 0.74515500 0.07108100 1.0
Si Si24 1 0.31527400 0.58408800 0.29443000 1.0
Si Si25 1 0.01259000 0.47224500 0.47680200 1.0
Si Si26 1 0.39011300 0.02712000 0.45563600 1.0
Si Si27 1 0.84290900 0.86179200 0.64672100 1.0
