Mg3Si4
Traditional Materials TRAMP-ID: mp-1074998 · Space group: Pm (#6)
Basic Information
Formula
Mg3Si4
MP-ID
mp-1074998
Elements
2
Sites
14
Density
2.3664
g/cm³
Volume
259.99
ų
Cell a
3.6256
Å
Cell b
7.9797
Å
Cell c
9.7705
Å
α Angle
66.89
°
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 |
|---|---|---|---|
| 9.84 | 8.9864 | 35.4 | (0,0,1) |
| 12.06 | 7.3394 | 15.7 | (0,1,0) |
| 12.21 | 7.2461 | 3.1 | (0,1,1) |
| 18.37 | 4.8309 | 9.3 | (0,1,-1) |
| 18.67 | 4.7516 | 10.8 | (0,1,2) |
| 19.76 | 4.4932 | 5.6 | (0,0,2) |
| 22.28 | 3.9893 | 6.1 | (0,2,1) |
| 24.25 | 3.6697 | 2.1 | (0,2,0) |
| 26.51 | 3.3623 | 1.4 | (1,0,1) |
| 27.44 | 3.2506 | 8.9 | (1,1,0) |
| 27.51 | 3.2424 | 4.2 | (1,1,1) |
| 29.83 | 2.9955 | 5.1 | (0,0,3) |
| 30.21 | 2.9580 | 1.2 | (0,2,3) |
| 30.84 | 2.8998 | 6.5 | (1,1,-1) |
| 31.03 | 2.8824 | 53.4 | (1,1,2) |
| 31.71 | 2.8216 | 2.5 | (1,0,2) |
| 33.40 | 2.6831 | 99.5 | (1,2,1) |
| 33.99 | 2.6375 | 35.7 | (0,3,1) |
| 34.17 | 2.6243 | 7.5 | (0,3,2) |
| 34.78 | 2.5791 | 35.2 | (1,2,0) |
| 35.01 | 2.5628 | 49.2 | (1,2,2) |
| 36.58 | 2.4565 | 2.9 | (0,1,-3) |
| 36.74 | 2.4465 | 39.8 | (0,3,0) |
| 36.84 | 2.4399 | 47.7 | (1,1,-2) |
Energy Properties
Formation Energy/atom
0.15364
eV/atom
Energy/atom
-3.64532
eV/atom
Energy above Hull
0.2235
eV/atom
Uncorrected Energy
-3.6859
eV/atom
Volume/atom
18.57
ų
c/a Ratio
2.6948
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
0.504
Family
Binary Alloy
Matrix Element
Si · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074998
Reference Citation
The crystal structure and related material properties of Mg3Si4 were obtained from the Materials Project database (MP-ID: mp-1074998, 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 3.62562800
_cell_length_b 7.97972600
_cell_length_c 9.77050964
_cell_angle_alpha 66.88979642
_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 259.99140864
_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 0.97499000 0.55024000 1.0
Mg Mg1 1 0.00000000 0.15798500 0.78311600 1.0
Mg Mg2 1 0.00000000 0.46412600 0.05908000 1.0
Mg Mg3 1 0.50000000 0.79327200 0.87175400 1.0
Mg Mg4 1 0.50000000 0.48711500 0.55154500 1.0
Mg Mg5 1 0.50000000 0.11200800 0.08071100 1.0
Si Si6 1 0.00000000 0.77300700 0.42886600 1.0
Si Si7 1 0.00000000 0.65738700 0.70640600 1.0
Si Si8 1 0.00000000 0.28156000 0.45876700 1.0
Si Si9 1 0.50000000 0.43018800 0.28785300 1.0
Si Si10 1 0.50000000 0.43741500 0.83600000 1.0
Si Si11 1 0.50000000 0.74188800 0.25811400 1.0
Si Si12 1 0.00000000 0.09880800 0.30994500 1.0
Si Si13 1 0.00000000 0.84368200 0.06429400 1.0
