Mg6Si5
Traditional Materials TRAMP-ID: mp-1073909 · Space group: Pm (#6)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073909
Elements
2
Sites
22
Density
2.2968
g/cm³
Volume
413.92
ų
Cell a
4.1800
Å
Cell b
7.1126
Å
Cell c
14.0230
Å
α Angle
83.13
°
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 |
|---|---|---|---|
| 6.35 | 13.9224 | 4.7 | (0,0,1) |
| 12.54 | 7.0616 | 2.4 | (0,1,0) |
| 14.73 | 6.0144 | 2.0 | (0,1,-1) |
| 18.94 | 4.6853 | 3.6 | (0,1,-2) |
| 19.12 | 4.6408 | 2.1 | (0,0,3) |
| 21.62 | 4.1103 | 5.7 | (0,1,3) |
| 22.20 | 4.0035 | 4.2 | (1,0,1) |
| 24.17 | 3.6815 | 5.2 | (0,1,-3) |
| 24.85 | 3.5836 | 2.1 | (1,0,2) |
| 25.19 | 3.5352 | 4.1 | (1,1,1) |
| 25.27 | 3.5243 | 3.8 | (0,2,1) |
| 26.78 | 3.3290 | 4.7 | (0,2,-1) |
| 27.18 | 3.2814 | 1.9 | (0,1,4) |
| 29.71 | 3.0072 | 1.3 | (0,2,-2) |
| 29.91 | 2.9873 | 2.4 | (0,2,3) |
| 30.50 | 2.9308 | 4.2 | (1,1,3) |
| 32.15 | 2.7845 | 1.9 | (0,0,5) |
| 32.41 | 2.7628 | 14.2 | (1,1,-3) |
| 33.14 | 2.7030 | 3.8 | (0,1,5) |
| 33.21 | 2.6973 | 3.8 | (1,2,0) |
| 33.25 | 2.6944 | 38.3 | (1,2,1) |
| 34.44 | 2.6040 | 2.3 | (1,2,-1) |
| 34.55 | 2.5963 | 22.4 | (1,2,2) |
| 34.76 | 2.5811 | 100.0 | (1,1,4) |
Energy Properties
Formation Energy/atom
0.07455
eV/atom
Energy/atom
-3.28085
eV/atom
Energy above Hull
0.1634
eV/atom
Uncorrected Energy
-3.3131
eV/atom
Volume/atom
18.81
ų
c/a Ratio
3.3548
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Mg · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.455
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.743
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073909
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073909, 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_Mg6Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17999400
_cell_length_b 7.11260300
_cell_length_c 14.02295619
_cell_angle_alpha 83.13444533
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 413.92192179
_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 0.38911400 0.06429000 1.0
Mg Mg1 1 0.50000000 0.78744300 0.43626700 1.0
Mg Mg2 1 0.00000000 0.26743400 0.73871300 1.0
Mg Mg3 1 0.50000000 0.96774100 0.21461500 1.0
Mg Mg4 1 0.50000000 0.46176400 0.28969700 1.0
Mg Mg5 1 0.50000000 0.56005300 0.82427500 1.0
Mg Mg6 1 0.00000000 0.00155900 0.56763700 1.0
Mg Mg7 1 0.00000000 0.46098600 0.48782100 1.0
Mg Mg8 1 0.00000000 0.64860100 0.13176700 1.0
Mg Mg9 1 0.50000000 0.14153500 0.89519400 1.0
Mg Mg10 1 0.00000000 0.81716500 0.88345100 1.0
Mg Mg11 1 0.00000000 0.05753600 0.05202900 1.0
Si Si12 1 0.50000000 0.17258000 0.43924500 1.0
Si Si13 1 0.50000000 0.24357900 0.60383700 1.0
Si Si14 1 0.00000000 0.38300900 0.92471800 1.0
Si Si15 1 0.00000000 0.26895600 0.19838200 1.0
Si Si16 1 0.00000000 0.73731900 0.32023300 1.0
Si Si17 1 0.50000000 0.57908700 0.61615000 1.0
Si Si18 1 0.00000000 0.70012000 0.69559300 1.0
Si Si19 1 0.00000000 0.07659300 0.35408200 1.0
Si Si20 1 0.50000000 0.81317700 0.02659200 1.0
Si Si21 1 0.50000000 0.96830800 0.73188200 1.0
