Mg3Si4
Traditional Materials TRAMP-ID: mp-1075010 · Space group: Cm (#8)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075010
Elements
2
Sites
14
Density
2.3550
g/cm³
Volume
261.26
ų
Cell a
8.4937
Å
Cell b
8.4937
Å
Cell c
8.1010
Å
α Angle
88.57
°
β Angle
88.57
°
γ Angle
26.56
°
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 |
|---|---|---|---|
| 10.93 | 8.0984 | 18.4 | (0,0,1) |
| 15.12 | 5.8594 | 1.1 | (1,1,1) |
| 15.51 | 5.7114 | 3.4 | (1,1,-1) |
| 21.51 | 4.1319 | 5.9 | (2,2,0) |
| 21.95 | 4.0492 | 1.4 | (0,0,2) |
| 23.42 | 3.7981 | 2.0 | (1,0,0) |
| 23.93 | 3.7192 | 7.3 | (2,2,1) |
| 24.23 | 3.6735 | 8.2 | (1,1,2) |
| 24.43 | 3.6430 | 2.4 | (2,2,-1) |
| 24.73 | 3.5999 | 4.6 | (1,1,-2) |
| 25.85 | 3.4465 | 3.0 | (1,0,1) |
| 25.97 | 3.4310 | 13.6 | (1,0,-1) |
| 28.02 | 3.1845 | 3.9 | (2,1,0) |
| 30.00 | 2.9787 | 1.7 | (2,1,1) |
| 30.31 | 2.9488 | 9.0 | (2,1,-1) |
| 30.51 | 2.9297 | 1.3 | (2,2,2) |
| 31.32 | 2.8557 | 4.3 | (2,2,-2) |
| 32.22 | 2.7783 | 58.4 | (1,0,2) |
| 32.41 | 2.7621 | 22.8 | (1,0,-2) |
| 32.50 | 2.7546 | 3.6 | (3,3,0) |
| 33.19 | 2.6995 | 8.5 | (0,0,3) |
| 34.11 | 2.6284 | 2.6 | (3,3,1) |
| 34.66 | 2.5878 | 29.9 | (3,3,-1) |
| 34.69 | 2.5856 | 4.3 | (1,1,3) |
Energy Properties
Formation Energy/atom
0.14388
eV/atom
Energy/atom
-3.65507
eV/atom
Energy above Hull
0.2137
eV/atom
Uncorrected Energy
-3.6956
eV/atom
Volume/atom
18.66
ų
c/a Ratio
0.9538
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
0.511
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075010
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075010, 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 8.49366675
_cell_length_b 8.49366675
_cell_length_c 8.10100381
_cell_angle_alpha 88.57370012
_cell_angle_beta 88.57370012
_cell_angle_gamma 26.56279521
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 261.25703168
_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 0.02650200 0.02650200 0.45967700 1.0
Mg Mg1 1 0.94428100 0.94428100 0.04438900 1.0
Mg Mg2 1 0.14175300 0.14175300 0.08613100 1.0
Mg Mg3 1 0.78654600 0.78654600 0.21426800 1.0
Mg Mg4 1 0.23314600 0.23314600 0.51921700 1.0
Mg Mg5 1 0.43519100 0.43519100 0.72828000 1.0
Si Si6 1 0.64397500 0.64397500 0.37196800 1.0
Si Si7 1 0.85737600 0.85737600 0.53342200 1.0
Si Si8 1 0.62881500 0.62881500 0.68599200 1.0
Si Si9 1 0.05927800 0.05927800 0.79619400 1.0
Si Si10 1 0.52551200 0.52551200 0.21144600 1.0
Si Si11 1 0.30601400 0.30601400 0.95748200 1.0
Si Si12 1 0.39427000 0.39427000 0.36114700 1.0
Si Si13 1 0.77102200 0.77102200 0.78370600 1.0
