Mg4Si3
Traditional Materials TRAMP-ID: mp-1074588 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074588
Elements
2
Sites
28
Density
2.1712
g/cm³
Volume
555.18
ų
Cell a
6.4489
Å
Cell b
7.0972
Å
Cell c
12.5204
Å
α Angle
92.18
°
β Angle
92.06
°
γ Angle
103.93
°
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 |
|---|---|---|---|
| 7.07 | 12.4978 | 9.2 | (0,0,1) |
| 12.87 | 6.8804 | 8.1 | (0,1,0) |
| 14.17 | 6.2489 | 26.8 | (0,0,2) |
| 14.39 | 6.1540 | 3.5 | (0,1,-1) |
| 15.55 | 5.6987 | 2.8 | (1,0,-1) |
| 16.14 | 5.4905 | 15.0 | (1,0,1) |
| 16.69 | 5.3126 | 3.6 | (1,-1,0) |
| 18.16 | 4.8852 | 28.3 | (1,-1,1) |
| 18.72 | 4.7410 | 4.1 | (0,1,-2) |
| 19.65 | 4.5187 | 8.6 | (0,1,2) |
| 20.56 | 4.3206 | 1.4 | (1,0,2) |
| 21.33 | 4.1659 | 1.3 | (0,0,3) |
| 21.40 | 4.1531 | 4.5 | (1,1,0) |
| 21.98 | 4.0430 | 3.8 | (1,-1,2) |
| 22.15 | 4.0139 | 5.0 | (1,1,-1) |
| 22.97 | 3.8723 | 15.9 | (1,1,1) |
| 24.44 | 3.6423 | 3.2 | (0,1,-3) |
| 25.02 | 3.5586 | 5.4 | (1,1,-2) |
| 25.13 | 3.5437 | 1.7 | (1,0,-3) |
| 25.90 | 3.4402 | 6.0 | (0,2,0) |
| 26.25 | 3.3948 | 4.9 | (1,0,3) |
| 26.37 | 3.3801 | 7.1 | (1,-2,0) |
| 26.47 | 3.3670 | 3.6 | (1,1,2) |
| 26.54 | 3.3585 | 2.7 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.12235
eV/atom
Energy/atom
-3.13448
eV/atom
Energy above Hull
0.2154
eV/atom
Uncorrected Energy
-3.1649
eV/atom
Volume/atom
19.83
ų
c/a Ratio
1.9415
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
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
0.719
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074588
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074588, 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 6.44887200
_cell_length_b 7.09724083
_cell_length_c 12.52041444
_cell_angle_alpha 92.18384257
_cell_angle_beta 92.05779157
_cell_angle_gamma 103.93291680
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 555.18451770
_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 0.66935000 0.90232800 0.91664200 1.0
Mg Mg1 1 0.60492800 0.39006600 0.89863100 1.0
Mg Mg2 1 0.11091100 0.84550200 0.41710200 1.0
Mg Mg3 1 0.09594600 0.56245200 0.20953400 1.0
Mg Mg4 1 0.12117200 0.89363300 0.84906200 1.0
Mg Mg5 1 0.05626900 0.31481400 0.93391200 1.0
Mg Mg6 1 0.58490100 0.86927000 0.42210300 1.0
Mg Mg7 1 0.37761000 0.28593500 0.36750700 1.0
Mg Mg8 1 0.40490100 0.85147000 0.66363200 1.0
Mg Mg9 1 0.33401900 0.27533100 0.68517100 1.0
Mg Mg10 1 0.85399300 0.87204700 0.18687700 1.0
Mg Mg11 1 0.82779200 0.22689500 0.31343900 1.0
Mg Mg12 1 0.97859900 0.50927600 0.69020800 1.0
Mg Mg13 1 0.90063200 0.90716100 0.63834200 1.0
Mg Mg14 1 0.54013600 0.48057400 0.14083200 1.0
Mg Mg15 1 0.41116500 0.95632000 0.20736500 1.0
Si Si16 1 0.68028100 0.20075600 0.55030000 1.0
Si Si17 1 0.27308600 0.54513300 0.51931000 1.0
Si Si18 1 0.34409600 0.11250500 0.01585600 1.0
Si Si19 1 0.90226700 0.65791500 0.01169400 1.0
Si Si20 1 0.34146200 0.60292500 0.83361000 1.0
Si Si21 1 0.71644500 0.16387900 0.74837000 1.0
Si Si22 1 0.75477400 0.58330800 0.33886900 1.0
Si Si23 1 0.15746200 0.20751900 0.16674100 1.0
Si Si24 1 0.66188900 0.55531100 0.53069900 1.0
Si Si25 1 0.04252500 0.19296500 0.50061400 1.0
Si Si26 1 0.28786000 0.70893500 0.02051500 1.0
Si Si27 1 0.74648100 0.18261500 0.08719200 1.0
