Mg3Si4
Traditional Materials TRAMP-ID: mp-1074922 · Space group: Pm (#6)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1074922
Elements
2
Sites
14
Density
2.3499
g/cm³
Volume
261.82
ų
Cell a
4.3262
Å
Cell b
8.0129
Å
Cell c
8.1552
Å
α Angle
67.84
°
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 |
|---|---|---|---|
| 11.72 | 7.5529 | 14.3 | (0,0,1) |
| 11.93 | 7.4211 | 5.3 | (0,1,0) |
| 13.20 | 6.7071 | 1.7 | (0,1,1) |
| 19.68 | 4.5109 | 5.3 | (0,1,-1) |
| 22.02 | 4.0370 | 4.6 | (0,1,2) |
| 22.36 | 3.9764 | 7.0 | (0,2,1) |
| 23.56 | 3.7765 | 1.7 | (0,0,2) |
| 23.70 | 3.7540 | 7.2 | (1,0,1) |
| 23.98 | 3.7106 | 13.8 | (0,2,0) |
| 24.49 | 3.6355 | 1.5 | (1,1,1) |
| 28.59 | 3.1223 | 5.7 | (1,1,-1) |
| 30.28 | 2.9515 | 5.0 | (1,1,2) |
| 30.34 | 2.9464 | 6.8 | (0,1,-2) |
| 30.54 | 2.9276 | 1.8 | (1,2,1) |
| 30.59 | 2.9226 | 3.9 | (0,2,-1) |
| 31.44 | 2.8450 | 42.5 | (1,0,2) |
| 31.77 | 2.8165 | 4.0 | (1,2,0) |
| 32.98 | 2.7161 | 7.4 | (0,1,3) |
| 33.60 | 2.6671 | 7.8 | (0,3,1) |
| 33.82 | 2.6505 | 72.3 | (1,2,2) |
| 34.70 | 2.5850 | 10.1 | (0,2,3) |
| 35.08 | 2.5583 | 12.6 | (0,3,2) |
| 35.66 | 2.5177 | 20.4 | (0,0,3) |
| 36.32 | 2.4737 | 7.9 | (0,3,0) |
Energy Properties
Formation Energy/atom
0.17607
eV/atom
Energy/atom
-3.62289
eV/atom
Energy above Hull
0.2459
eV/atom
Uncorrected Energy
-3.6635
eV/atom
Volume/atom
18.70
ų
c/a Ratio
1.8851
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0090
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.489
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074922
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074922, 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 4.32615000
_cell_length_b 8.01288900
_cell_length_c 8.15520756
_cell_angle_alpha 67.84238145
_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 261.82249973
_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 0.54902400 0.10261200 1.0
Mg Mg1 1 0.50000000 0.84486900 0.05648400 1.0
Mg Mg2 1 0.50000000 0.90029500 0.43348700 1.0
Mg Mg3 1 0.00000000 0.92542900 0.76343100 1.0
Mg Mg4 1 0.50000000 0.50837800 0.40908000 1.0
Mg Mg5 1 0.00000000 0.14842300 0.11896500 1.0
Si Si6 1 0.00000000 0.63948000 0.63043800 1.0
Si Si7 1 0.50000000 0.66658600 0.80586700 1.0
Si Si8 1 0.00000000 0.24471700 0.44005300 1.0
Si Si9 1 0.50000000 0.14544000 0.57917200 1.0
Si Si10 1 0.00000000 0.77170500 0.30149100 1.0
Si Si11 1 0.00000000 0.32064000 0.70627200 1.0
Si Si12 1 0.50000000 0.38230300 0.05303600 1.0
Si Si13 1 0.50000000 0.19939200 0.85305700 1.0
