Mg6Si5
Traditional Materials TRAMP-ID: mp-1073992 · Space group: Pm (#6)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073992
Elements
2
Sites
22
Density
2.2748
g/cm³
Volume
417.92
ų
Cell a
4.0384
Å
Cell b
6.8266
Å
Cell c
15.2174
Å
α Angle
84.99
°
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 |
|---|---|---|---|
| 5.83 | 15.1591 | 46.7 | (0,0,1) |
| 11.68 | 7.5796 | 26.9 | (0,0,2) |
| 13.02 | 6.8005 | 9.6 | (0,1,0) |
| 14.74 | 6.0117 | 3.8 | (0,1,-1) |
| 16.74 | 5.2971 | 1.9 | (0,1,2) |
| 18.27 | 4.8553 | 1.8 | (0,1,-2) |
| 20.97 | 4.2371 | 1.3 | (0,1,3) |
| 22.01 | 4.0384 | 7.2 | (1,0,0) |
| 22.79 | 3.9023 | 8.1 | (1,0,1) |
| 22.82 | 3.8962 | 2.0 | (0,1,-3) |
| 23.47 | 3.7898 | 2.4 | (0,0,4) |
| 25.89 | 3.4408 | 1.2 | (0,1,4) |
| 26.36 | 3.3815 | 2.2 | (0,2,1) |
| 26.59 | 3.3523 | 1.4 | (1,1,-1) |
| 27.38 | 3.2576 | 2.8 | (0,2,-1) |
| 27.80 | 3.2089 | 1.1 | (0,2,2) |
| 27.94 | 3.1939 | 2.1 | (0,1,-4) |
| 29.46 | 3.0318 | 3.0 | (0,0,5) |
| 30.58 | 2.9233 | 3.1 | (1,1,3) |
| 31.92 | 2.8040 | 15.1 | (1,1,-3) |
| 32.40 | 2.7635 | 9.6 | (1,0,4) |
| 33.01 | 2.7133 | 4.1 | (0,2,-3) |
| 33.84 | 2.6486 | 2.2 | (0,2,4) |
| 34.24 | 2.6191 | 12.6 | (1,1,4) |
Energy Properties
Formation Energy/atom
0.12772
eV/atom
Energy/atom
-3.22768
eV/atom
Energy above Hull
0.2166
eV/atom
Uncorrected Energy
-3.2600
eV/atom
Volume/atom
19.00
ų
c/a Ratio
3.7681
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
0.707
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073992
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073992, 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 4.03843300
_cell_length_b 6.82661000
_cell_length_c 15.21735223
_cell_angle_alpha 84.98672852
_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 417.91935136
_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 0.00000000 0.63986600 0.96878900 1.0
Mg Mg1 1 0.50000000 0.30354700 0.50728800 1.0
Mg Mg2 1 0.00000000 0.45591500 0.65006400 1.0
Mg Mg3 1 0.00000000 0.18118500 0.36138000 1.0
Mg Mg4 1 0.00000000 0.57521200 0.20005900 1.0
Mg Mg5 1 0.50000000 0.41813700 0.83666900 1.0
Mg Mg6 1 0.00000000 0.97536800 0.57443900 1.0
Mg Mg7 1 0.00000000 0.64933100 0.42000200 1.0
Mg Mg8 1 0.50000000 0.38464500 0.06094400 1.0
Mg Mg9 1 0.50000000 0.91921300 0.87636500 1.0
Mg Mg10 1 0.00000000 0.14339800 0.97354400 1.0
Mg Mg11 1 0.50000000 0.86423900 0.08465100 1.0
Si Si12 1 0.50000000 0.94031000 0.43750000 1.0
Si Si13 1 0.50000000 0.67402300 0.55044000 1.0
Si Si14 1 0.00000000 0.73016700 0.78616200 1.0
Si Si15 1 0.50000000 0.23971400 0.22476500 1.0
Si Si16 1 0.50000000 0.47652100 0.33105200 1.0
Si Si17 1 0.50000000 0.14821600 0.68767700 1.0
Si Si18 1 0.00000000 0.13771800 0.78768700 1.0
Si Si19 1 0.50000000 0.84570400 0.28410000 1.0
Si Si20 1 0.00000000 0.01391500 0.19752100 1.0
Si Si21 1 0.50000000 0.78000700 0.69529900 1.0
