Mg4Si3
Traditional Materials TRAMP-ID: mp-1074528 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074528
Elements
2
Sites
28
Density
2.1719
g/cm³
Volume
554.99
ų
Cell a
6.4033
Å
Cell b
7.9993
Å
Cell c
11.7264
Å
α Angle
90.11
°
β Angle
94.83
°
γ Angle
111.89
°
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 |
|---|---|---|---|
| 7.57 | 11.6772 | 7.5 | (0,0,1) |
| 11.93 | 7.4177 | 9.0 | (0,1,0) |
| 14.37 | 6.1617 | 1.8 | (0,1,1) |
| 15.17 | 5.8386 | 16.6 | (0,0,2) |
| 15.26 | 5.8044 | 9.9 | (1,-1,0) |
| 16.16 | 5.4839 | 7.2 | (1,0,-1) |
| 16.63 | 5.3302 | 18.3 | (1,-1,-1) |
| 17.41 | 5.0933 | 10.3 | (1,0,1) |
| 17.48 | 5.0746 | 7.0 | (1,-1,1) |
| 19.00 | 4.6703 | 9.1 | (0,1,-2) |
| 19.69 | 4.5097 | 4.5 | (0,1,2) |
| 20.37 | 4.3600 | 2.9 | (1,0,-2) |
| 20.91 | 4.2493 | 3.0 | (1,-1,-2) |
| 22.25 | 3.9952 | 2.1 | (1,-1,2) |
| 22.35 | 3.9779 | 2.3 | (1,0,2) |
| 22.46 | 3.9590 | 17.1 | (1,1,0) |
| 22.85 | 3.8924 | 2.1 | (0,0,3) |
| 23.13 | 3.8446 | 5.1 | (1,1,-1) |
| 23.99 | 3.7088 | 5.8 | (0,2,0) |
| 24.13 | 3.6887 | 3.0 | (1,-2,-1) |
| 24.31 | 3.6609 | 5.2 | (1,1,1) |
| 24.45 | 3.6402 | 2.3 | (1,-2,1) |
| 24.93 | 3.5721 | 1.0 | (0,2,-1) |
| 25.46 | 3.4987 | 1.3 | (0,2,1) |
Energy Properties
Formation Energy/atom
0.09361
eV/atom
Energy/atom
-3.16322
eV/atom
Energy above Hull
0.1867
eV/atom
Uncorrected Energy
-3.1936
eV/atom
Volume/atom
19.82
ų
c/a Ratio
1.8313
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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-1074528
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074528, 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 6.40328000
_cell_length_b 7.99931488
_cell_length_c 11.72636390
_cell_angle_alpha 90.10819422
_cell_angle_beta 94.82888160
_cell_angle_gamma 111.89211288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 554.99405176
_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 0.67108700 0.96998500 0.91829300 1.0
Mg Mg1 1 0.67548300 0.52465600 0.87980000 1.0
Mg Mg2 1 0.08972900 0.82915100 0.37916300 1.0
Mg Mg3 1 0.29079500 0.57279600 0.26139100 1.0
Mg Mg4 1 0.12308600 0.83895700 0.88537000 1.0
Mg Mg5 1 0.06884600 0.34875200 0.88305100 1.0
Mg Mg6 1 0.63735500 0.90647400 0.38772000 1.0
Mg Mg7 1 0.42750000 0.23259400 0.40693700 1.0
Mg Mg8 1 0.30656800 0.92426700 0.64497900 1.0
Mg Mg9 1 0.35161400 0.35383700 0.65179100 1.0
Mg Mg10 1 0.80277100 0.79260000 0.14226600 1.0
Mg Mg11 1 0.94822200 0.34189100 0.40443400 1.0
Mg Mg12 1 0.93504900 0.51437200 0.65435600 1.0
Mg Mg13 1 0.76265300 0.83751800 0.67953200 1.0
Mg Mg14 1 0.48812900 0.36566500 0.11103700 1.0
Mg Mg15 1 0.39164200 0.95570400 0.15265300 1.0
Si Si16 1 0.72382300 0.15548800 0.57612900 1.0
Si Si17 1 0.28983800 0.63899100 0.50607500 1.0
Si Si18 1 0.09771000 0.09823800 0.03072100 1.0
Si Si19 1 0.00855400 0.56853800 0.06438700 1.0
Si Si20 1 0.35973900 0.64889300 0.78153500 1.0
Si Si21 1 0.64137200 0.20964800 0.76808800 1.0
Si Si22 1 0.71592900 0.54383100 0.30949000 1.0
Si Si23 1 0.07134000 0.13533800 0.24411200 1.0
Si Si24 1 0.62579100 0.57829100 0.49936800 1.0
Si Si25 1 0.03433200 0.06728000 0.53185800 1.0
Si Si26 1 0.39234500 0.65802800 0.00270200 1.0
Si Si27 1 0.84964700 0.24505500 0.10688900 1.0
