Mg4Si3
Traditional Materials TRAMP-ID: mp-1074545 · Space group: P1 (#1)
Basic Information
Formula
Mg4Si3
MP-ID
mp-1074545
Elements
2
Sites
28
Density
2.2129
g/cm³
Volume
544.72
ų
Cell a
6.2360
Å
Cell b
7.3062
Å
Cell c
12.5568
Å
α Angle
95.84
°
β Angle
93.71
°
γ Angle
105.93
°
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 |
|---|---|---|---|
| 7.11 | 12.4330 | 13.6 | (0,0,1) |
| 12.70 | 6.9711 | 2.6 | (0,1,0) |
| 14.25 | 6.2165 | 1.4 | (0,0,2) |
| 15.33 | 5.7812 | 1.9 | (0,1,1) |
| 15.84 | 5.5962 | 4.8 | (1,0,-1) |
| 16.60 | 5.3418 | 17.3 | (1,-1,0) |
| 17.09 | 5.1882 | 9.0 | (1,0,1) |
| 17.90 | 4.9563 | 16.6 | (0,1,-2) |
| 18.02 | 4.9237 | 8.0 | (1,-1,1) |
| 18.13 | 4.8925 | 2.1 | (1,-1,-1) |
| 19.60 | 4.5301 | 14.3 | (1,0,-2) |
| 20.29 | 4.3769 | 9.8 | (0,1,2) |
| 21.44 | 4.1443 | 1.3 | (0,0,3) |
| 21.62 | 4.1111 | 1.5 | (1,0,2) |
| 21.84 | 4.0692 | 9.8 | (1,-1,2) |
| 22.03 | 4.0341 | 14.5 | (1,-1,-2) |
| 22.18 | 4.0079 | 1.3 | (1,1,0) |
| 23.57 | 3.7748 | 7.3 | (0,1,-3) |
| 24.25 | 3.6710 | 3.3 | (1,1,1) |
| 24.73 | 3.5999 | 6.2 | (1,1,-2) |
| 24.94 | 3.5699 | 2.1 | (1,0,-3) |
| 25.56 | 3.4855 | 4.3 | (0,2,0) |
| 26.21 | 3.4000 | 7.4 | (1,-2,1) |
| 26.35 | 3.3822 | 2.0 | (0,1,3) |
Energy Properties
Formation Energy/atom
0.10058
eV/atom
Energy/atom
-3.15625
eV/atom
Energy above Hull
0.1937
eV/atom
Uncorrected Energy
-3.1867
eV/atom
Volume/atom
19.45
ų
c/a Ratio
2.0136
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
0.734
Family
Mg-based Alloy
Matrix Element
Mg · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074545
Reference Citation
The crystal structure and related material properties of Mg4Si3 were obtained from the Materials Project database (MP-ID: mp-1074545, 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 6.23604400
_cell_length_b 7.30616776
_cell_length_c 12.55681156
_cell_angle_alpha 95.83850191
_cell_angle_beta 93.70979867
_cell_angle_gamma 105.92575214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg4Si3
_chemical_formula_sum 'Mg16 Si12'
_cell_volume 544.72480769
_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 0.61943000 0.96500800 0.94957200 1.0
Mg Mg1 1 0.81340700 0.62092700 0.89964500 1.0
Mg Mg2 1 0.98218800 0.77536700 0.38837500 1.0
Mg Mg3 1 0.26114700 0.45706400 0.24666800 1.0
Mg Mg4 1 0.07849500 0.11072900 0.03857400 1.0
Mg Mg5 1 0.04689300 0.32545000 0.83372600 1.0
Mg Mg6 1 0.52392400 0.88913300 0.35551900 1.0
Mg Mg7 1 0.44545500 0.28715800 0.44415500 1.0
Mg Mg8 1 0.30545800 0.90389500 0.62088800 1.0
Mg Mg9 1 0.43826900 0.53681600 0.69228300 1.0
Mg Mg10 1 0.77983400 0.72730200 0.15009700 1.0
Mg Mg11 1 0.94298800 0.26290800 0.40637800 1.0
Mg Mg12 1 0.92935600 0.52129500 0.62097200 1.0
Mg Mg13 1 0.85696200 0.92054100 0.74102900 1.0
Mg Mg14 1 0.57076400 0.32813100 0.04419200 1.0
Mg Mg15 1 0.31095000 0.84248800 0.12862400 1.0
Si Si16 1 0.71867500 0.09826700 0.56742300 1.0
Si Si17 1 0.27361700 0.60322400 0.46494000 1.0
Si Si18 1 0.31294200 0.09937600 0.84780700 1.0
Si Si19 1 0.05670400 0.48032800 0.05269500 1.0
Si Si20 1 0.20211300 0.74999500 0.80675500 1.0
Si Si21 1 0.62608100 0.23846700 0.74939000 1.0
Si Si22 1 0.69272100 0.41700800 0.27209600 1.0
Si Si23 1 0.09456700 0.05190000 0.25361200 1.0
Si Si24 1 0.66904900 0.73684500 0.53456300 1.0
Si Si25 1 0.11868400 0.19599700 0.61048500 1.0
Si Si26 1 0.38372000 0.60517900 0.95349400 1.0
Si Si27 1 0.72656100 0.10603700 0.19017500 1.0
