Mg3Si4
Traditional Materials TRAMP-ID: mp-1075139 · Space group: P1 (#1)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1075139
Elements
2
Sites
14
Density
2.3305
g/cm³
Volume
264.01
ų
Cell a
6.8589
Å
Cell b
7.5737
Å
Cell c
6.0802
Å
α Angle
99.27
°
β Angle
72.10
°
γ Angle
67.75
°
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 |
|---|---|---|---|
| 13.31 | 6.6527 | 8.7 | (0,1,0) |
| 14.99 | 5.9097 | 9.3 | (1,1,0) |
| 15.25 | 5.8089 | 5.2 | (1,0,0) |
| 16.14 | 5.4912 | 9.1 | (0,0,1) |
| 17.17 | 5.1632 | 17.0 | (1,0,1) |
| 17.40 | 5.0957 | 11.8 | (0,1,-1) |
| 20.59 | 4.3130 | 1.4 | (1,1,1) |
| 23.51 | 3.7840 | 11.9 | (1,1,-1) |
| 24.01 | 3.7057 | 2.8 | (1,2,0) |
| 24.05 | 3.7010 | 5.6 | (0,1,1) |
| 26.45 | 3.3693 | 12.3 | (1,0,-1) |
| 26.60 | 3.3511 | 3.1 | (0,2,-1) |
| 26.80 | 3.3264 | 4.9 | (0,2,0) |
| 27.31 | 3.2655 | 1.8 | (2,1,1) |
| 27.34 | 3.2626 | 7.7 | (2,1,0) |
| 27.75 | 3.2145 | 4.0 | (1,2,-1) |
| 28.38 | 3.1445 | 3.3 | (2,0,1) |
| 29.86 | 2.9919 | 7.1 | (1,0,2) |
| 30.34 | 2.9464 | 12.9 | (1,2,1) |
| 30.78 | 2.9044 | 22.2 | (2,0,0) |
| 31.08 | 2.8777 | 9.2 | (0,1,-2) |
| 31.43 | 2.8466 | 1.5 | (1,-1,2) |
| 32.48 | 2.7564 | 16.3 | (2,2,1) |
| 32.61 | 2.7456 | 42.4 | (0,0,2) |
Energy Properties
Formation Energy/atom
0.15893
eV/atom
Energy/atom
-3.64002
eV/atom
Energy above Hull
0.2288
eV/atom
Uncorrected Energy
-3.6806
eV/atom
Volume/atom
18.86
ų
c/a Ratio
0.8865
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
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
0.501
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075139
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1075139, 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 6.85892096
_cell_length_b 7.57370953
_cell_length_c 6.08021193
_cell_angle_alpha 99.26614009
_cell_angle_beta 72.09563143
_cell_angle_gamma 67.74672665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Si4
_chemical_formula_sum 'Mg6 Si8'
_cell_volume 264.00580638
_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 0.50728400 0.60446100 0.19632700 1.0
Mg Mg1 1 0.75347800 0.55173600 0.58359000 1.0
Mg Mg2 1 0.15456400 0.12103000 0.47577100 1.0
Mg Mg3 1 0.63261100 0.21029100 0.34254300 1.0
Mg Mg4 1 0.04337200 0.57277200 0.91264400 1.0
Mg Mg5 1 0.24996300 0.86944200 0.90693200 1.0
Si Si6 1 0.31242000 0.22745500 0.02983200 1.0
Si Si7 1 0.88434400 0.97543800 0.78703900 1.0
Si Si8 1 0.59065200 0.89281500 0.02345700 1.0
Si Si9 1 0.60624800 0.87816500 0.42572000 1.0
Si Si10 1 0.94370200 0.26828300 0.00056400 1.0
Si Si11 1 0.19498700 0.47808300 0.41405200 1.0
Si Si12 1 0.61780100 0.30078600 0.80129500 1.0
Si Si13 1 0.00880500 0.80260400 0.35375500 1.0
