Mg3Si4
Traditional Materials TRAMP-ID: mp-1074947 · Space group: Cm (#8)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1074947
Elements
2
Sites
14
Density
2.4296
g/cm³
Volume
253.23
ų
Cell a
7.9185
Å
Cell b
7.9185
Å
Cell c
9.9852
Å
α Angle
51.59
°
β Angle
51.59
°
γ Angle
32.01
°
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 |
|---|---|---|---|
| 11.61 | 7.6193 | 21.8 | (0,0,1) |
| 11.76 | 7.5252 | 6.8 | (1,1,1) |
| 15.26 | 5.8081 | 1.4 | (1,1,0) |
| 17.77 | 4.9922 | 2.3 | (1,1,2) |
| 21.74 | 4.0872 | 1.7 | (1,0,0) |
| 22.22 | 4.0006 | 5.2 | (1,0,1) |
| 23.35 | 3.8097 | 4.5 | (0,0,2) |
| 24.55 | 3.6255 | 13.8 | (1,1,-1) |
| 24.77 | 3.5949 | 8.9 | (2,2,1) |
| 27.00 | 3.3025 | 1.0 | (1,0,-1) |
| 27.79 | 3.2101 | 1.7 | (1,1,3) |
| 28.16 | 3.1694 | 1.3 | (1,0,2) |
| 28.28 | 3.1557 | 3.2 | (2,1,2) |
| 30.79 | 2.9040 | 2.6 | (2,2,0) |
| 30.87 | 2.8971 | 4.2 | (2,1,0) |
| 33.87 | 2.6469 | 74.1 | (2,1,3) |
| 35.34 | 2.5398 | 7.4 | (0,0,3) |
| 35.57 | 2.5240 | 16.3 | (1,1,-2) |
| 35.69 | 2.5160 | 63.9 | (1,0,-2) |
| 35.97 | 2.4966 | 23.5 | (3,3,2) |
| 35.99 | 2.4955 | 46.0 | (3,2,2) |
| 37.19 | 2.4177 | 57.4 | (1,0,3) |
| 37.48 | 2.3996 | 57.5 | (3,2,3) |
| 38.20 | 2.3558 | 31.0 | (2,1,-1) |
Energy Properties
Formation Energy/atom
0.16973
eV/atom
Energy/atom
-3.62923
eV/atom
Energy above Hull
0.2395
eV/atom
Uncorrected Energy
-3.6698
eV/atom
Volume/atom
18.09
ų
c/a Ratio
1.2610
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0234
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
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
0.493
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074947
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074947, 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 7.91851902
_cell_length_b 7.91851902
_cell_length_c 9.98523761
_cell_angle_alpha 51.59031484
_cell_angle_beta 51.59031484
_cell_angle_gamma 32.00887257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 253.23301064
_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 0.26997800 0.26997800 0.44339200 1.0
Mg Mg1 1 0.59834000 0.59834000 0.48430900 1.0
Mg Mg2 1 0.36908600 0.36908600 0.89047200 1.0
Mg Mg3 1 0.15463600 0.15463600 0.91091300 1.0
Mg Mg4 1 0.99490000 0.99490000 0.33863100 1.0
Mg Mg5 1 0.87494200 0.87494200 0.14043800 1.0
Si Si6 1 0.85576800 0.85576800 0.74836600 1.0
Si Si7 1 0.56172000 0.56172000 0.85469500 1.0
Si Si8 1 0.20885100 0.20885100 0.23400100 1.0
Si Si9 1 0.69563200 0.69563200 0.08305900 1.0
Si Si10 1 0.02779900 0.02779900 0.75526800 1.0
Si Si11 1 0.37172700 0.37172700 0.60400800 1.0
Si Si12 1 0.76560900 0.76560900 0.61830900 1.0
Si Si13 1 0.51104200 0.51104200 0.14078800 1.0
