Mg3Si4
Traditional Materials TRAMP-ID: mp-1075137 · Space group: P1 (#1)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075137
Elements
2
Sites
14
Density
2.3160
g/cm³
Volume
265.66
ų
Cell a
6.3936
Å
Cell b
6.5706
Å
Cell c
7.1686
Å
α Angle
71.71
°
β Angle
68.66
°
γ Angle
79.79
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 13.78 | 6.4255 | 12.0 | (0,0,1) |
| 14.23 | 6.2228 | 38.1 | (0,1,0) |
| 14.91 | 5.9400 | 10.8 | (1,0,0) |
| 16.65 | 5.3242 | 1.0 | (1,0,1) |
| 16.93 | 5.2383 | 7.2 | (0,1,1) |
| 18.53 | 4.7872 | 1.9 | (1,1,1) |
| 19.91 | 4.4587 | 4.0 | (1,1,0) |
| 21.41 | 4.1512 | 17.6 | (1,-1,0) |
| 23.51 | 3.7838 | 28.7 | (1,0,-1) |
| 24.96 | 3.5677 | 1.3 | (1,-1,1) |
| 26.04 | 3.4217 | 5.8 | (1,1,2) |
| 26.12 | 3.4113 | 19.4 | (1,-1,-1) |
| 26.84 | 3.3213 | 11.4 | (1,0,2) |
| 27.57 | 3.2359 | 4.2 | (0,1,2) |
| 27.77 | 3.2128 | 1.6 | (0,0,2) |
| 28.27 | 3.1573 | 2.0 | (0,2,1) |
| 28.65 | 3.1157 | 2.4 | (2,0,1) |
| 28.69 | 3.1114 | 2.0 | (0,2,0) |
| 28.74 | 3.1062 | 59.8 | (1,2,1) |
| 28.99 | 3.0801 | 9.6 | (1,1,-1) |
| 29.28 | 3.0498 | 9.9 | (2,1,1) |
| 31.49 | 2.8408 | 19.7 | (1,2,0) |
| 32.46 | 2.7580 | 20.1 | (2,1,0) |
| 32.51 | 2.7543 | 17.0 | (1,2,2) |
Energy Properties
Formation Energy/atom
0.14266
eV/atom
Energy/atom
-3.65629
eV/atom
Energy above Hull
0.2125
eV/atom
Uncorrected Energy
-3.6969
eV/atom
Volume/atom
18.98
ų
c/a Ratio
1.1212
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
0.511
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075137
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075137, 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 6.39356900
_cell_length_b 6.57063150
_cell_length_c 7.16860013
_cell_angle_alpha 71.71186869
_cell_angle_beta 68.65999956
_cell_angle_gamma 79.78505789
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 265.65567661
_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 0.09786600 0.19472300 0.38231500 1.0
Mg Mg1 1 0.31848800 0.65456200 0.47617100 1.0
Mg Mg2 1 0.35665800 0.29191500 0.86953300 1.0
Mg Mg3 1 0.83657900 0.29059500 0.90150400 1.0
Mg Mg4 1 0.59722200 0.14761600 0.41291200 1.0
Mg Mg5 1 0.03999400 0.86390000 0.17603300 1.0
Si Si6 1 0.51033800 0.85280900 0.85951500 1.0
Si Si7 1 0.05276000 0.64781900 0.86797600 1.0
Si Si8 1 0.54190200 0.96453600 0.13889000 1.0
Si Si9 1 0.39696000 0.51451500 0.11593900 1.0
Si Si10 1 0.19720700 0.00599400 0.73927000 1.0
Si Si11 1 0.73044200 0.46869300 0.52681600 1.0
Si Si12 1 0.85143000 0.75717200 0.60712100 1.0
Si Si13 1 0.72569300 0.59849900 0.17267400 1.0
