Mg5Si6
Traditional Materials TRAMP-ID: mp-1075406 · Space group: Pm (#6)
Basic Information
Formula
Mg5Si6
MP-ID
mp-1075406
Elements
2
Sites
22
Density
2.3114
g/cm³
Volume
416.73
ų
Cell a
3.8469
Å
Cell b
6.9272
Å
Cell c
15.7919
Å
α Angle
82.00
°
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 |
|---|---|---|---|
| 5.65 | 15.6381 | 40.1 | (0,0,1) |
| 11.32 | 7.8190 | 21.4 | (0,0,2) |
| 12.91 | 6.8597 | 15.4 | (0,1,0) |
| 13.35 | 6.6307 | 6.3 | (0,1,1) |
| 14.81 | 5.9830 | 22.3 | (0,1,-1) |
| 15.96 | 5.5542 | 1.7 | (0,1,2) |
| 17.01 | 5.2127 | 4.8 | (0,0,3) |
| 18.35 | 4.8337 | 5.5 | (0,1,-2) |
| 19.91 | 4.4603 | 2.6 | (0,1,3) |
| 22.75 | 3.9095 | 11.2 | (0,0,4) |
| 23.82 | 3.7356 | 20.8 | (1,0,1) |
| 24.59 | 3.6204 | 5.2 | (0,1,4) |
| 25.81 | 3.4523 | 5.5 | (0,2,1) |
| 25.81 | 3.4518 | 2.9 | (1,0,2) |
| 26.57 | 3.3553 | 2.3 | (1,1,0) |
| 26.79 | 3.3275 | 11.9 | (1,1,1) |
| 26.89 | 3.3154 | 1.2 | (0,2,2) |
| 27.39 | 3.2567 | 8.7 | (0,2,-1) |
| 27.57 | 3.2358 | 4.5 | (1,1,-1) |
| 27.79 | 3.2098 | 1.7 | (0,1,-4) |
| 28.22 | 3.1625 | 3.1 | (1,1,2) |
| 28.54 | 3.1276 | 1.6 | (0,0,5) |
| 28.84 | 3.0953 | 3.3 | (1,0,3) |
| 29.11 | 3.0681 | 1.4 | (0,2,3) |
Energy Properties
Formation Energy/atom
0.13514
eV/atom
Energy/atom
-3.56524
eV/atom
Energy above Hull
0.2092
eV/atom
Uncorrected Energy
-3.6040
eV/atom
Volume/atom
18.94
ų
c/a Ratio
4.1051
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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 · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.545
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.502
Family
Binary Alloy
Matrix Element
Si · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075406
Reference Citation
The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075406, 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_Mg5Si6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84693300
_cell_length_b 6.92720100
_cell_length_c 15.79189054
_cell_angle_alpha 81.99656102
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si6
_chemical_formula_sum 'Mg10 Si12'
_cell_volume 416.73084625
_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 0.02160700 0.00648200 1.0
Mg Mg1 1 0.50000000 0.59355800 0.57068600 1.0
Mg Mg2 1 0.00000000 0.95894700 0.67794800 1.0
Mg Mg3 1 0.00000000 0.10359900 0.32862000 1.0
Mg Mg4 1 0.50000000 0.15583900 0.15458800 1.0
Mg Mg5 1 0.50000000 0.91814300 0.85699300 1.0
Mg Mg6 1 0.50000000 0.20352300 0.51620700 1.0
Mg Mg7 1 0.00000000 0.53013100 0.41684700 1.0
Mg Mg8 1 0.50000000 0.68012200 0.07870300 1.0
Mg Mg9 1 0.50000000 0.35218300 0.92938200 1.0
Si Si10 1 0.00000000 0.66728800 0.95130200 1.0
Si Si11 1 0.00000000 0.38168500 0.05696000 1.0
Si Si12 1 0.50000000 0.85412300 0.42220500 1.0
Si Si13 1 0.00000000 0.89957500 0.50959500 1.0
Si Si14 1 0.00000000 0.21008400 0.80570200 1.0
Si Si15 1 0.00000000 0.84435100 0.18863200 1.0
Si Si16 1 0.50000000 0.40185400 0.29659700 1.0
Si Si17 1 0.50000000 0.65685300 0.72873700 1.0
Si Si18 1 0.00000000 0.56901700 0.81313200 1.0
Si Si19 1 0.00000000 0.46656700 0.19985600 1.0
Si Si20 1 0.50000000 0.76199100 0.28283200 1.0
Si Si21 1 0.50000000 0.26533300 0.70436400 1.0
