Mg3Si4
Traditional Materials TRAMP-ID: mp-1075120 · Space group: Cm (#8)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075120
Elements
2
Sites
14
Density
2.4278
g/cm³
Volume
253.42
ų
Cell a
7.1200
Å
Cell b
7.1200
Å
Cell c
8.4561
Å
α Angle
75.47
°
β Angle
75.47
°
γ Angle
37.81
°
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 |
|---|---|---|---|
| 10.85 | 8.1533 | 16.8 | (0,0,1) |
| 13.63 | 6.4947 | 1.5 | (1,1,0) |
| 15.02 | 5.8993 | 1.7 | (1,1,1) |
| 20.43 | 4.3481 | 1.6 | (1,0,0) |
| 22.30 | 3.9864 | 4.9 | (1,0,1) |
| 22.47 | 3.9576 | 3.8 | (1,1,2) |
| 24.04 | 3.7026 | 6.0 | (1,0,-1) |
| 27.47 | 3.2473 | 1.9 | (2,2,0) |
| 28.26 | 3.1574 | 5.1 | (2,1,0) |
| 28.66 | 3.1152 | 1.1 | (1,0,2) |
| 28.78 | 3.1022 | 2.9 | (1,1,-2) |
| 30.30 | 2.9497 | 2.3 | (2,2,2) |
| 32.16 | 2.7837 | 1.1 | (1,1,3) |
| 32.26 | 2.7745 | 16.7 | (2,2,-1) |
| 32.32 | 2.7695 | 4.2 | (2,1,-1) |
| 32.33 | 2.7689 | 1.3 | (2,1,2) |
| 32.96 | 2.7178 | 4.6 | (0,0,3) |
| 38.75 | 2.3241 | 3.8 | (3,2,1) |
| 39.04 | 2.3072 | 55.4 | (1,-1,0) |
| 39.18 | 2.2994 | 12.4 | (1,1,-3) |
| 39.33 | 2.2910 | 48.5 | (2,1,-2) |
| 39.34 | 2.2904 | 100.0 | (2,1,3) |
| 39.81 | 2.2642 | 1.6 | (2,2,-2) |
| 39.82 | 2.2638 | 23.2 | (3,2,0) |
Energy Properties
Formation Energy/atom
0.16415
eV/atom
Energy/atom
-3.63480
eV/atom
Energy above Hull
0.2340
eV/atom
Uncorrected Energy
-3.6754
eV/atom
Volume/atom
18.10
ų
c/a Ratio
1.1876
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
0.497
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075120
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075120, 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 7.12002640
_cell_length_b 7.12002640
_cell_length_c 8.45606269
_cell_angle_alpha 75.47003545
_cell_angle_beta 75.47003545
_cell_angle_gamma 37.81479057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 253.41671936
_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 0.65328400 0.65328400 0.12529000 1.0
Mg Mg1 1 0.29522500 0.29522500 0.15274000 1.0
Mg Mg2 1 0.44782200 0.44782200 0.36768800 1.0
Mg Mg3 1 0.02017500 0.02017500 0.75933500 1.0
Mg Mg4 1 0.23283800 0.23283800 0.54836200 1.0
Mg Mg5 1 0.98878900 0.98878900 0.11871900 1.0
Si Si6 1 0.87819400 0.87819400 0.58416800 1.0
Si Si7 1 0.39052200 0.39052200 0.72088100 1.0
Si Si8 1 0.06347200 0.06347200 0.40564100 1.0
Si Si9 1 0.61145300 0.61145300 0.51244600 1.0
Si Si10 1 0.79361400 0.79361400 0.34604000 1.0
Si Si11 1 0.66993800 0.66993800 0.78638200 1.0
Si Si12 1 0.21274100 0.21274100 0.88327400 1.0
Si Si13 1 0.48722700 0.48722700 0.94257700 1.0
