Mg5Si6
Traditional Materials TRAMP-ID: mp-1075576 · Space group: P1 (#1)
Basic Information
Formula
Mg5Si6
MP-ID
mp-1075576
Elements
2
Sites
22
Density
2.4065
g/cm³
Volume
400.26
ų
Cell a
5.3287
Å
Cell b
5.5048
Å
Cell c
13.7336
Å
α Angle
91.23
°
β Angle
91.80
°
γ Angle
96.07
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 6.44 | 13.7226 | 4.1 | (0,0,1) |
| 12.90 | 6.8613 | 2.3 | (0,0,2) |
| 16.20 | 5.4721 | 21.6 | (0,1,0) |
| 16.74 | 5.2957 | 2.7 | (1,0,0) |
| 17.30 | 5.1272 | 11.8 | (0,1,-1) |
| 17.60 | 5.0397 | 5.0 | (0,1,1) |
| 17.75 | 4.9977 | 10.2 | (1,0,-1) |
| 18.16 | 4.8854 | 3.8 | (1,0,1) |
| 19.41 | 4.5742 | 2.0 | (0,0,3) |
| 20.51 | 4.3313 | 13.7 | (0,1,-2) |
| 20.84 | 4.2626 | 1.5 | (1,0,-2) |
| 21.02 | 4.2269 | 1.3 | (0,1,2) |
| 21.54 | 4.1253 | 4.1 | (1,0,2) |
| 22.08 | 4.0259 | 4.3 | (1,-1,0) |
| 22.98 | 3.8707 | 1.3 | (1,-1,-1) |
| 25.21 | 3.5329 | 7.9 | (1,1,-1) |
| 25.29 | 3.5211 | 8.0 | (1,0,-3) |
| 25.57 | 3.4834 | 13.3 | (1,-1,-2) |
| 25.69 | 3.4671 | 2.3 | (0,1,3) |
| 25.71 | 3.4645 | 4.5 | (1,1,1) |
| 25.74 | 3.4613 | 1.3 | (1,-1,2) |
| 26.17 | 3.4051 | 2.4 | (1,0,3) |
| 27.41 | 3.2538 | 3.8 | (1,1,-2) |
| 28.34 | 3.1490 | 4.5 | (1,1,2) |
Energy Properties
Formation Energy/atom
0.15572
eV/atom
Energy/atom
-3.54467
eV/atom
Energy above Hull
0.2298
eV/atom
Uncorrected Energy
-3.5834
eV/atom
Volume/atom
18.19
ų
c/a Ratio
2.5773
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
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
0.489
Family
Binary Alloy
Matrix Element
Si · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075576
Reference Citation
The crystal structure and related material properties of Mg5Si6 were obtained from the Materials Project database (MP-ID: mp-1075576, 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 5.32865500
_cell_length_b 5.50475823
_cell_length_c 13.73359861
_cell_angle_alpha 91.23486880
_cell_angle_beta 91.79660338
_cell_angle_gamma 96.07378936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si6
_chemical_formula_sum 'Mg10 Si12'
_cell_volume 400.26339303
_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 0.02307500 0.02209400 0.99538600 1.0
Mg Mg1 1 0.60595200 0.96535800 0.41968200 1.0
Mg Mg2 1 0.31249600 0.43035600 0.35274200 1.0
Mg Mg3 1 0.61999700 0.03774300 0.63936700 1.0
Mg Mg4 1 0.92773900 0.48200300 0.87003100 1.0
Mg Mg5 1 0.29168600 0.89693000 0.20011600 1.0
Mg Mg6 1 0.11066200 0.21210500 0.53616200 1.0
Mg Mg7 1 0.11716000 0.97311400 0.74765400 1.0
Mg Mg8 1 0.46743000 0.68834600 0.99407100 1.0
Mg Mg9 1 0.83993000 0.19452800 0.23065500 1.0
Si Si10 1 0.57521500 0.20130900 0.04878900 1.0
Si Si11 1 0.64783100 0.89435200 0.82418600 1.0
Si Si12 1 0.57528500 0.50073300 0.54581100 1.0
Si Si13 1 0.09433500 0.87480700 0.38454900 1.0
Si Si14 1 0.95873000 0.55626000 0.07651300 1.0
Si Si15 1 0.41929000 0.23009200 0.88087300 1.0
Si Si16 1 0.42165600 0.52314200 0.74278200 1.0
Si Si17 1 0.81481400 0.49339100 0.39398600 1.0
Si Si18 1 0.31461700 0.39459300 0.15769700 1.0
Si Si19 1 0.21015400 0.73309300 0.56180900 1.0
Si Si20 1 0.92186900 0.50014000 0.67194500 1.0
Si Si21 1 0.73733400 0.69551100 0.22882300 1.0
