Mg3Si4
Traditional Materials TRAMP-ID: mp-1075194 · Space group: Pm (#6)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075194
Elements
2
Sites
14
Density
2.4417
g/cm³
Volume
251.98
ų
Cell a
3.9869
Å
Cell b
6.7513
Å
Cell c
9.5463
Å
α Angle
78.70
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 9.45 | 9.3614 | 9.4 | (0,0,1) |
| 13.37 | 6.6205 | 5.0 | (0,1,0) |
| 14.80 | 5.9863 | 1.8 | (0,1,1) |
| 18.96 | 4.6807 | 12.6 | (0,0,2) |
| 20.99 | 4.2327 | 7.0 | (0,1,2) |
| 24.26 | 3.6681 | 1.8 | (1,0,1) |
| 25.36 | 3.5115 | 1.4 | (0,1,-2) |
| 26.09 | 3.4154 | 5.8 | (1,1,0) |
| 26.87 | 3.3183 | 1.2 | (1,1,1) |
| 28.71 | 3.1090 | 3.3 | (1,1,-1) |
| 29.15 | 3.0635 | 5.7 | (0,1,3) |
| 29.43 | 3.0351 | 7.1 | (1,0,2) |
| 29.85 | 2.9932 | 7.1 | (0,2,2) |
| 30.81 | 2.9022 | 2.7 | (1,1,2) |
| 34.02 | 2.6351 | 67.2 | (1,1,-2) |
| 34.08 | 2.6309 | 12.2 | (0,1,-3) |
| 35.09 | 2.5570 | 3.0 | (1,2,1) |
| 35.24 | 2.5468 | 57.7 | (1,2,0) |
| 35.46 | 2.5316 | 18.3 | (0,2,3) |
| 36.17 | 2.4831 | 2.6 | (0,2,-2) |
| 36.57 | 2.4573 | 35.7 | (1,0,3) |
| 37.01 | 2.4292 | 100.0 | (1,1,3) |
| 37.58 | 2.3937 | 17.0 | (1,2,2) |
| 37.99 | 2.3687 | 76.6 | (1,2,-1) |
Energy Properties
Formation Energy/atom
0.18526
eV/atom
Energy/atom
-3.61370
eV/atom
Energy above Hull
0.2551
eV/atom
Uncorrected Energy
-3.6543
eV/atom
Volume/atom
18.00
ų
c/a Ratio
2.3945
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
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
0.483
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075194
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075194, 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 3.98685000
_cell_length_b 6.75130400
_cell_length_c 9.54630343
_cell_angle_alpha 78.70425588
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 251.97509661
_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 0.00000000 0.34935800 0.32718800 1.0
Mg Mg1 1 0.50000000 0.93465600 0.98072900 1.0
Mg Mg2 1 0.50000000 0.64880100 0.76813600 1.0
Mg Mg3 1 0.00000000 0.26631200 0.98762600 1.0
Mg Mg4 1 0.50000000 0.08023000 0.52013900 1.0
Mg Mg5 1 0.50000000 0.67223400 0.40005000 1.0
Si Si6 1 0.00000000 0.80373800 0.57257500 1.0
Si Si7 1 0.00000000 0.42883700 0.61170100 1.0
Si Si8 1 0.50000000 0.49257400 0.13837300 1.0
Si Si9 1 0.00000000 0.66000400 0.99735600 1.0
Si Si10 1 0.00000000 0.95723900 0.77970900 1.0
Si Si11 1 0.50000000 0.10077300 0.21646500 1.0
Si Si12 1 0.50000000 0.25302600 0.74956500 1.0
Si Si13 1 0.00000000 0.85208700 0.19711700 1.0
