Mg3Si4
Traditional Materials TRAMP-ID: mp-1075091 · Space group: Pm (#6)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075091
Elements
2
Sites
14
Density
2.3980
g/cm³
Volume
256.57
ų
Cell a
4.3032
Å
Cell b
7.9605
Å
Cell c
7.9657
Å
α Angle
70.10
°
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 |
|---|---|---|---|
| 11.82 | 7.4900 | 12.8 | (0,0,1) |
| 11.82 | 7.4852 | 4.4 | (0,1,0) |
| 13.58 | 6.5190 | 2.6 | (0,1,1) |
| 22.65 | 3.9265 | 4.6 | (0,1,2) |
| 22.66 | 3.9244 | 1.1 | (0,2,1) |
| 23.76 | 3.7450 | 14.3 | (0,0,2) |
| 23.77 | 3.7426 | 1.4 | (0,2,0) |
| 23.85 | 3.7306 | 8.4 | (1,1,0) |
| 24.79 | 3.5913 | 4.7 | (1,1,1) |
| 27.36 | 3.2595 | 8.7 | (0,2,2) |
| 30.11 | 2.9682 | 5.5 | (0,2,-1) |
| 30.83 | 2.9005 | 1.3 | (1,1,2) |
| 30.84 | 2.8996 | 5.4 | (1,2,1) |
| 31.67 | 2.8250 | 13.1 | (1,0,2) |
| 31.69 | 2.8240 | 39.2 | (1,2,0) |
| 33.76 | 2.6552 | 2.5 | (0,1,3) |
| 33.78 | 2.6534 | 6.0 | (0,3,1) |
| 34.52 | 2.5983 | 100.0 | (1,2,2) |
| 35.80 | 2.5081 | 5.2 | (0,2,3) |
| 35.81 | 2.5072 | 7.7 | (0,3,2) |
| 35.97 | 2.4967 | 5.2 | (0,0,3) |
| 36.00 | 2.4951 | 16.8 | (0,3,0) |
| 36.78 | 2.4438 | 87.9 | (1,1,-2) |
| 36.78 | 2.4433 | 36.0 | (1,2,-1) |
Energy Properties
Formation Energy/atom
0.12319
eV/atom
Energy/atom
-3.67577
eV/atom
Energy above Hull
0.1930
eV/atom
Uncorrected Energy
-3.7163
eV/atom
Volume/atom
18.33
ų
c/a Ratio
1.8511
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0047
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
0.524
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075091
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075091, 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 4.30317400
_cell_length_b 7.96052700
_cell_length_c 7.96567712
_cell_angle_alpha 70.09924725
_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 256.57380374
_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 0.50000000 0.87562500 0.46841400 1.0
Mg Mg1 1 0.00000000 0.89580700 0.16768200 1.0
Mg Mg2 1 0.00000000 0.52313400 0.07771000 1.0
Mg Mg3 1 0.50000000 0.20089500 0.07095100 1.0
Mg Mg4 1 0.00000000 0.51155300 0.49341500 1.0
Mg Mg5 1 0.50000000 0.88168100 0.87231800 1.0
Si Si6 1 0.50000000 0.33527400 0.37354300 1.0
Si Si7 1 0.00000000 0.17535400 0.31939300 1.0
Si Si8 1 0.00000000 0.69391100 0.72108300 1.0
Si Si9 1 0.50000000 0.53144300 0.80182000 1.0
Si Si10 1 0.50000000 0.66419600 0.23728200 1.0
Si Si11 1 0.50000000 0.28841000 0.68783300 1.0
Si Si12 1 0.00000000 0.00495700 0.62957000 1.0
Si Si13 1 0.00000000 0.16430100 0.83230500 1.0
