Mg3Si4
Traditional Materials TRAMP-ID: mp-1074941 · Space group: Pm (#6)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1074941
Elements
2
Sites
14
Density
2.4153
g/cm³
Volume
254.73
ų
Cell a
3.6825
Å
Cell b
8.5214
Å
Cell c
8.5299
Å
α Angle
72.12
°
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 |
|---|---|---|---|
| 10.90 | 8.1178 | 4.1 | (0,0,1) |
| 10.91 | 8.1097 | 12.0 | (0,1,0) |
| 12.84 | 6.8922 | 4.4 | (0,1,1) |
| 17.67 | 5.0183 | 11.9 | (0,1,-1) |
| 21.26 | 4.1795 | 1.5 | (0,1,2) |
| 21.28 | 4.1762 | 8.2 | (0,2,1) |
| 21.90 | 4.0589 | 4.8 | (0,0,2) |
| 21.92 | 4.0549 | 17.4 | (0,2,0) |
| 26.58 | 3.3530 | 1.4 | (1,1,0) |
| 27.43 | 3.2519 | 2.8 | (0,1,-2) |
| 27.44 | 3.2504 | 1.3 | (0,2,-1) |
| 27.46 | 3.2479 | 14.6 | (1,1,1) |
| 30.10 | 2.9689 | 5.4 | (1,1,-1) |
| 31.48 | 2.8422 | 2.6 | (0,1,3) |
| 32.40 | 2.7630 | 11.5 | (1,1,2) |
| 32.41 | 2.7620 | 4.0 | (1,2,1) |
| 32.84 | 2.7273 | 18.5 | (1,0,2) |
| 32.85 | 2.7261 | 23.6 | (1,2,0) |
| 33.11 | 2.7059 | 15.6 | (0,0,3) |
| 33.14 | 2.7032 | 3.3 | (0,3,0) |
| 33.71 | 2.6591 | 22.6 | (0,2,3) |
| 33.72 | 2.6577 | 3.7 | (0,3,2) |
| 35.68 | 2.5162 | 100.0 | (1,2,2) |
| 35.79 | 2.5092 | 30.2 | (0,2,-2) |
Energy Properties
Formation Energy/atom
0.15254
eV/atom
Energy/atom
-3.64642
eV/atom
Energy above Hull
0.2224
eV/atom
Uncorrected Energy
-3.6870
eV/atom
Volume/atom
18.20
ų
c/a Ratio
2.3164
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0238
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
0.505
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074941
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074941, 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 3.68245800
_cell_length_b 8.52137800
_cell_length_c 8.52985735
_cell_angle_alpha 72.11783031
_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 254.73282394
_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 0.50000000 0.54272200 0.72772500 1.0
Mg Mg1 1 0.00000000 0.23124300 0.92387600 1.0
Mg Mg2 1 0.00000000 0.15190200 0.36907500 1.0
Mg Mg3 1 0.50000000 0.09164900 0.68964600 1.0
Mg Mg4 1 0.00000000 0.55444200 0.07119300 1.0
Mg Mg5 1 0.00000000 0.69315000 0.37486300 1.0
Si Si6 1 0.50000000 0.30622700 0.12607500 1.0
Si Si7 1 0.50000000 0.43113100 0.36687700 1.0
Si Si8 1 0.00000000 0.82375500 0.67605400 1.0
Si Si9 1 0.50000000 0.88772500 0.47465000 1.0
Si Si10 1 0.50000000 0.00296200 0.17758500 1.0
Si Si11 1 0.00000000 0.89493600 0.04541200 1.0
Si Si12 1 0.00000000 0.35633800 0.57651600 1.0
Si Si13 1 0.50000000 0.78508700 0.90060400 1.0
