Mg6Si5
Traditional Materials TRAMP-ID: mp-1073908 · Space group: Pm (#6)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073908
Elements
2
Sites
22
Density
2.2610
g/cm³
Volume
420.48
ų
Cell a
4.0264
Å
Cell b
6.7701
Å
Cell c
15.4449
Å
α Angle
87.10
°
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 |
|---|---|---|---|
| 5.73 | 15.4251 | 41.6 | (0,0,1) |
| 11.47 | 7.7126 | 17.0 | (0,0,2) |
| 13.09 | 6.7614 | 4.7 | (0,1,0) |
| 14.03 | 6.3113 | 4.2 | (0,1,1) |
| 14.57 | 6.0804 | 14.6 | (0,1,-1) |
| 17.00 | 5.2170 | 4.7 | (0,1,2) |
| 17.88 | 4.9612 | 1.3 | (0,1,-2) |
| 21.17 | 4.1965 | 1.4 | (0,1,3) |
| 22.08 | 4.0264 | 7.2 | (1,0,0) |
| 22.24 | 3.9963 | 1.3 | (0,1,-3) |
| 22.83 | 3.8959 | 12.8 | (1,0,1) |
| 25.75 | 3.4595 | 1.2 | (1,1,0) |
| 26.01 | 3.4253 | 1.8 | (0,1,4) |
| 26.36 | 3.3807 | 5.0 | (0,2,0) |
| 28.28 | 3.1557 | 3.6 | (0,2,2) |
| 28.55 | 3.1264 | 4.0 | (1,1,-2) |
| 29.38 | 3.0402 | 2.4 | (0,2,-2) |
| 30.77 | 2.9054 | 3.1 | (1,1,3) |
| 31.25 | 2.8620 | 1.2 | (0,1,5) |
| 31.54 | 2.8364 | 1.9 | (1,1,-3) |
| 32.14 | 2.7850 | 6.3 | (1,0,4) |
| 32.51 | 2.7545 | 2.1 | (0,1,-5) |
| 34.37 | 2.6090 | 16.1 | (1,1,4) |
| 34.38 | 2.6085 | 8.0 | (0,2,4) |
Energy Properties
Formation Energy/atom
0.12348
eV/atom
Energy/atom
-3.23193
eV/atom
Energy above Hull
0.2123
eV/atom
Uncorrected Energy
-3.2642
eV/atom
Volume/atom
19.11
ų
c/a Ratio
3.8359
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
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
0.710
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073908
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073908, 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 4.02644500
_cell_length_b 6.77011700
_cell_length_c 15.44493989
_cell_angle_alpha 87.09557208
_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 420.48057120
_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 0.66327700 0.97010200 1.0
Mg Mg1 1 0.50000000 0.28409100 0.50579100 1.0
Mg Mg2 1 0.00000000 0.45035500 0.64864700 1.0
Mg Mg3 1 0.00000000 0.12991900 0.35753700 1.0
Mg Mg4 1 0.00000000 0.58454000 0.20997900 1.0
Mg Mg5 1 0.50000000 0.43177300 0.83956200 1.0
Mg Mg6 1 0.00000000 0.96008600 0.57584800 1.0
Mg Mg7 1 0.00000000 0.62164500 0.41866600 1.0
Mg Mg8 1 0.50000000 0.41419200 0.06997300 1.0
Mg Mg9 1 0.50000000 0.93135900 0.87994300 1.0
Mg Mg10 1 0.00000000 0.17421100 0.96924800 1.0
Mg Mg11 1 0.50000000 0.88785900 0.09355400 1.0
Si Si12 1 0.50000000 0.91692100 0.44323500 1.0
Si Si13 1 0.50000000 0.65579500 0.55152500 1.0
Si Si14 1 0.00000000 0.73879000 0.78769200 1.0
Si Si15 1 0.50000000 0.17946500 0.23297200 1.0
Si Si16 1 0.50000000 0.43286300 0.33314800 1.0
Si Si17 1 0.50000000 0.14868000 0.68724000 1.0
Si Si18 1 0.00000000 0.13772700 0.78736300 1.0
Si Si19 1 0.50000000 0.80983500 0.29343700 1.0
Si Si20 1 0.00000000 0.16775200 0.14572500 1.0
Si Si21 1 0.50000000 0.77521600 0.69521600 1.0
