Mg3Si4
Traditional Materials TRAMP-ID: mp-1075190 · Space group: Cm (#8)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075190
Elements
2
Sites
14
Density
2.3518
g/cm³
Volume
261.61
ų
Cell a
8.4205
Å
Cell b
8.4205
Å
Cell c
8.7939
Å
α Angle
63.74
°
β Angle
63.74
°
γ Angle
28.13
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 11.31 | 7.8259 | 7.2 | (0,0,1) |
| 12.18 | 7.2690 | 8.7 | (1,1,0) |
| 20.28 | 4.3783 | 4.2 | (1,1,2) |
| 21.76 | 4.0839 | 1.9 | (2,2,1) |
| 22.57 | 3.9394 | 20.5 | (1,0,0) |
| 24.00 | 3.7076 | 1.6 | (1,0,1) |
| 24.49 | 3.6345 | 7.5 | (2,2,0) |
| 24.68 | 3.6067 | 1.5 | (2,2,2) |
| 26.56 | 3.3561 | 6.3 | (1,0,-1) |
| 27.43 | 3.2519 | 3.9 | (2,1,1) |
| 28.55 | 3.1267 | 10.7 | (2,1,0) |
| 30.14 | 2.9655 | 3.3 | (1,0,2) |
| 30.49 | 2.9322 | 12.5 | (1,1,-2) |
| 30.68 | 2.9140 | 3.6 | (1,1,3) |
| 30.91 | 2.8929 | 5.3 | (2,1,2) |
| 31.52 | 2.8387 | 8.9 | (2,2,-1) |
| 31.82 | 2.8123 | 4.2 | (2,2,3) |
| 33.46 | 2.6781 | 4.1 | (3,3,2) |
| 33.86 | 2.6475 | 47.6 | (2,1,-1) |
| 34.24 | 2.6191 | 9.3 | (1,0,-2) |
| 34.38 | 2.6087 | 8.1 | (0,0,3) |
| 35.25 | 2.5463 | 13.9 | (3,2,1) |
| 36.28 | 2.4759 | 100.0 | (3,2,2) |
| 37.10 | 2.4230 | 1.5 | (3,3,0) |
Energy Properties
Formation Energy/atom
0.15191
eV/atom
Energy/atom
-3.64705
eV/atom
Energy above Hull
0.2217
eV/atom
Uncorrected Energy
-3.6876
eV/atom
Volume/atom
18.69
ų
c/a Ratio
1.0443
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
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
Si · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.571
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.505
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075190
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075190, 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_Mg3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42051630
_cell_length_b 8.42051630
_cell_length_c 8.79388227
_cell_angle_alpha 63.74134408
_cell_angle_beta 63.74134408
_cell_angle_gamma 28.12847127
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 261.60736846
_cell_formula_units_Z 2
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 0.00205300 0.00205300 0.94646700 1.0
Mg Mg1 1 0.23070100 0.23070100 0.83575200 1.0
Mg Mg2 1 0.43365100 0.43365100 0.35326800 1.0
Mg Mg3 1 0.10056300 0.10056300 0.22756900 1.0
Mg Mg4 1 0.21058300 0.21058300 0.48347700 1.0
Mg Mg5 1 0.33240400 0.33240400 0.06864200 1.0
Si Si6 1 0.63381600 0.63381600 0.73396800 1.0
Si Si7 1 0.84243500 0.84243500 0.28089400 1.0
Si Si8 1 0.56759300 0.56759300 0.53499600 1.0
Si Si9 1 0.97782700 0.97782700 0.56691000 1.0
Si Si10 1 0.81209900 0.81209900 0.58693900 1.0
Si Si11 1 0.84712500 0.84712500 0.84491400 1.0
Si Si12 1 0.59731300 0.59731300 0.02851900 1.0
Si Si13 1 0.70220500 0.70220500 0.25430600 1.0
