Mg3Si4
Traditional Materials TRAMP-ID: mp-1075060 · Space group: Cm (#8)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075060
Elements
2
Sites
14
Density
2.3170
g/cm³
Volume
265.54
ų
Cell a
8.1541
Å
Cell b
8.1541
Å
Cell c
9.8086
Å
α Angle
62.90
°
β Angle
62.90
°
γ Angle
27.45
°
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 |
|---|---|---|---|
| 10.21 | 8.6629 | 7.9 | (0,0,1) |
| 12.65 | 6.9960 | 5.9 | (1,1,0) |
| 18.35 | 4.8349 | 1.7 | (1,1,2) |
| 19.70 | 4.5068 | 10.5 | (1,1,-1) |
| 20.50 | 4.3314 | 7.5 | (0,0,2) |
| 22.51 | 3.9499 | 5.4 | (2,2,1) |
| 23.86 | 3.7297 | 11.5 | (1,0,0) |
| 24.06 | 3.6982 | 8.7 | (2,2,2) |
| 24.78 | 3.5927 | 7.4 | (1,0,1) |
| 25.46 | 3.4980 | 1.5 | (2,2,0) |
| 27.19 | 3.2800 | 2.3 | (1,0,-1) |
| 27.33 | 3.2629 | 5.2 | (1,1,3) |
| 28.63 | 3.1180 | 5.7 | (2,1,1) |
| 28.89 | 3.0907 | 3.3 | (1,1,-2) |
| 29.46 | 3.0319 | 17.8 | (2,2,3) |
| 29.59 | 3.0191 | 15.2 | (1,0,2) |
| 30.01 | 2.9781 | 8.3 | (2,1,0) |
| 31.76 | 2.8171 | 1.0 | (2,2,-1) |
| 33.61 | 2.6663 | 50.5 | (1,0,-2) |
| 34.06 | 2.6323 | 3.8 | (3,3,2) |
| 34.66 | 2.5881 | 100.0 | (2,1,-1) |
| 34.84 | 2.5753 | 1.5 | (3,3,1) |
| 36.27 | 2.4767 | 7.5 | (2,1,3) |
| 36.44 | 2.4655 | 20.6 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.12791
eV/atom
Energy/atom
-3.67104
eV/atom
Energy above Hull
0.1977
eV/atom
Uncorrected Energy
-3.7116
eV/atom
Volume/atom
18.97
ų
c/a Ratio
1.2029
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
0.521
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075060
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075060, 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 8.15413130
_cell_length_b 8.15413130
_cell_length_c 9.80857921
_cell_angle_alpha 62.89570005
_cell_angle_beta 62.89570005
_cell_angle_gamma 27.45276535
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 265.54313802
_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 0.32265200 0.32265200 0.78701500 1.0
Mg Mg1 1 0.62294000 0.62294000 0.94315100 1.0
Mg Mg2 1 0.59548600 0.59548600 0.59411300 1.0
Mg Mg3 1 0.12769100 0.12769100 0.28055500 1.0
Mg Mg4 1 0.81955400 0.81955400 0.51804200 1.0
Mg Mg5 1 0.97450100 0.97450100 0.88842900 1.0
Si Si6 1 0.22912000 0.22912000 0.43935800 1.0
Si Si7 1 0.75113100 0.75113100 0.05092700 1.0
Si Si8 1 0.95778300 0.95778300 0.60836400 1.0
Si Si9 1 0.47858000 0.47858000 0.43976100 1.0
Si Si10 1 0.17551500 0.17551500 0.71262600 1.0
Si Si11 1 0.39542100 0.39542100 0.24930700 1.0
Si Si12 1 0.33745400 0.33745400 0.06009900 1.0
Si Si13 1 0.99564100 0.99564100 0.17481400 1.0
