Mg3Si4
Traditional Materials TRAMP-ID: mp-1075102 · Space group: Cm (#8)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075102
Elements
2
Sites
14
Density
2.3029
g/cm³
Volume
267.17
ų
Cell a
9.9865
Å
Cell b
9.9865
Å
Cell c
8.4722
Å
α Angle
87.73
°
β Angle
87.73
°
γ Angle
18.45
°
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 |
|---|---|---|---|
| 8.98 | 9.8494 | 2.3 | (1,1,0) |
| 10.45 | 8.4654 | 6.1 | (0,0,1) |
| 13.52 | 6.5511 | 27.3 | (1,1,1) |
| 14.07 | 6.2965 | 3.8 | (1,1,-1) |
| 18.01 | 4.9247 | 10.0 | (2,2,0) |
| 20.50 | 4.3329 | 7.2 | (2,2,1) |
| 20.99 | 4.2327 | 5.8 | (0,0,2) |
| 21.23 | 4.1846 | 4.7 | (2,2,-1) |
| 22.53 | 3.9466 | 12.5 | (1,1,2) |
| 23.20 | 3.8335 | 4.5 | (1,1,-2) |
| 27.16 | 3.2831 | 6.5 | (3,3,0) |
| 28.24 | 3.1602 | 6.5 | (1,0,0) |
| 28.35 | 3.1483 | 3.8 | (2,2,-2) |
| 28.77 | 3.1032 | 2.9 | (3,3,1) |
| 29.57 | 3.0205 | 3.5 | (3,3,-1) |
| 30.12 | 2.9669 | 10.2 | (1,0,1) |
| 30.25 | 2.9544 | 3.9 | (1,0,-1) |
| 31.08 | 2.8778 | 39.9 | (2,1,0) |
| 31.71 | 2.8218 | 24.6 | (0,0,3) |
| 32.66 | 2.7419 | 11.7 | (1,1,3) |
| 32.69 | 2.7394 | 9.4 | (2,1,1) |
| 33.05 | 2.7102 | 4.8 | (2,1,-1) |
| 33.38 | 2.6844 | 4.8 | (1,1,-3) |
| 33.88 | 2.6461 | 30.2 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.21151
eV/atom
Energy/atom
-3.58744
eV/atom
Energy above Hull
0.2813
eV/atom
Uncorrected Energy
-3.6280
eV/atom
Volume/atom
19.08
ų
c/a Ratio
0.8484
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
0.466
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075102
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075102, 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 9.98646702
_cell_length_b 9.98646702
_cell_length_c 8.47224483
_cell_angle_alpha 87.73349504
_cell_angle_beta 87.73349504
_cell_angle_gamma 18.44850710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 267.16623535
_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 0.67106900 0.67106900 0.40155000 1.0
Mg Mg1 1 0.64416300 0.64416300 0.91490500 1.0
Mg Mg2 1 0.05448200 0.05448200 0.16771200 1.0
Mg Mg3 1 0.79859800 0.79859800 0.06590100 1.0
Mg Mg4 1 0.05420200 0.05420200 0.68437000 1.0
Mg Mg5 1 0.40783800 0.40783800 0.66509400 1.0
Si Si6 1 0.52229300 0.52229300 0.43196700 1.0
Si Si7 1 0.93227500 0.93227500 0.35566900 1.0
Si Si8 1 0.40971700 0.40971700 0.13176600 1.0
Si Si9 1 0.49571400 0.49571400 0.92538200 1.0
Si Si10 1 0.19566500 0.19566500 0.66667800 1.0
Si Si11 1 0.19056900 0.19056900 0.14507000 1.0
Si Si12 1 0.81766800 0.81766800 0.45904700 1.0
Si Si13 1 0.78245300 0.78245300 0.73816900 1.0
