Mg3Si4
Traditional Materials TRAMP-ID: mp-1074924 · Space group: Pm (#6)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1074924
Elements
2
Sites
14
Density
2.3331
g/cm³
Volume
263.71
ų
Cell a
4.0649
Å
Cell b
7.5126
Å
Cell c
8.8922
Å
α Angle
76.20
°
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 |
|---|---|---|---|
| 12.13 | 7.2956 | 5.5 | (0,1,0) |
| 13.90 | 6.3727 | 10.0 | (0,1,1) |
| 17.69 | 5.0143 | 3.4 | (0,1,-1) |
| 20.57 | 4.3177 | 1.8 | (0,0,2) |
| 21.26 | 4.1783 | 17.3 | (0,1,2) |
| 24.11 | 3.6908 | 9.7 | (0,2,1) |
| 24.20 | 3.6778 | 4.8 | (1,0,1) |
| 24.40 | 3.6478 | 2.2 | (0,2,0) |
| 26.00 | 3.4271 | 3.7 | (1,1,1) |
| 26.38 | 3.3791 | 1.1 | (0,1,-2) |
| 28.00 | 3.1864 | 6.4 | (0,2,2) |
| 28.26 | 3.1577 | 7.3 | (1,1,-1) |
| 28.75 | 3.1052 | 3.1 | (0,2,-1) |
| 30.20 | 2.9596 | 24.0 | (1,0,2) |
| 30.55 | 2.9266 | 1.4 | (0,1,3) |
| 30.69 | 2.9136 | 2.9 | (1,1,2) |
| 31.07 | 2.8785 | 3.8 | (0,0,3) |
| 32.78 | 2.7325 | 14.7 | (1,2,1) |
| 32.99 | 2.7149 | 21.4 | (1,2,0) |
| 34.52 | 2.5985 | 100.0 | (1,1,-2) |
| 34.79 | 2.5786 | 6.3 | (0,2,3) |
| 35.81 | 2.5077 | 31.4 | (1,2,2) |
| 35.82 | 2.5072 | 2.5 | (0,2,-2) |
| 35.90 | 2.5018 | 20.6 | (0,3,1) |
Energy Properties
Formation Energy/atom
0.16371
eV/atom
Energy/atom
-3.63525
eV/atom
Energy above Hull
0.2335
eV/atom
Uncorrected Energy
-3.6758
eV/atom
Volume/atom
18.84
ų
c/a Ratio
2.1876
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0061
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.497
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074924
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074924, 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 4.06486600
_cell_length_b 7.51260400
_cell_length_c 8.89221461
_cell_angle_alpha 76.19634214
_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 263.70547076
_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 0.65938700 0.66186600 1.0
Mg Mg1 1 0.50000000 0.10642700 0.97067400 1.0
Mg Mg2 1 0.50000000 0.37608100 0.22063700 1.0
Mg Mg3 1 0.00000000 0.76172100 0.08435100 1.0
Mg Mg4 1 0.50000000 0.96016600 0.46829900 1.0
Mg Mg5 1 0.50000000 0.32279900 0.61700900 1.0
Si Si6 1 0.00000000 0.19614200 0.43524700 1.0
Si Si7 1 0.00000000 0.52066800 0.41467300 1.0
Si Si8 1 0.50000000 0.49404300 0.85162400 1.0
Si Si9 1 0.00000000 0.42900400 0.00206400 1.0
Si Si10 1 0.00000000 0.11813500 0.17476400 1.0
Si Si11 1 0.50000000 0.83695200 0.80919200 1.0
Si Si12 1 0.50000000 0.69354600 0.32154600 1.0
Si Si13 1 0.00000000 0.02505700 0.72132200 1.0
