Mg5Si9
Traditional Materials TRAMP-ID: mp-1075766 · Space group: P1 (#1)
Basic Information
Formula
Mg5Si9
MP-ID
mp-1075766
Elements
2
Sites
28
Density
2.5486
g/cm³
Volume
487.74
ų
Cell a
5.3952
Å
Cell b
7.3570
Å
Cell c
12.7888
Å
α Angle
92.12
°
β Angle
95.65
°
γ Angle
104.64
°
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 |
|---|---|---|---|
| 6.96 | 12.7004 | 35.3 | (0,0,1) |
| 12.46 | 7.1034 | 2.1 | (0,1,0) |
| 13.89 | 6.3768 | 6.7 | (0,1,-1) |
| 13.95 | 6.3502 | 11.4 | (0,0,2) |
| 14.67 | 6.0364 | 2.5 | (0,1,1) |
| 17.09 | 5.1874 | 1.8 | (1,0,0) |
| 17.73 | 5.0014 | 2.2 | (1,0,-1) |
| 18.13 | 4.8932 | 6.8 | (0,1,-2) |
| 18.39 | 4.8232 | 2.0 | (1,-1,0) |
| 19.19 | 4.6252 | 1.9 | (1,0,1) |
| 19.34 | 4.5898 | 13.1 | (0,1,2) |
| 20.08 | 4.4219 | 3.0 | (1,-1,1) |
| 20.87 | 4.2566 | 10.2 | (1,0,-2) |
| 20.98 | 4.2335 | 6.0 | (0,0,3) |
| 22.47 | 3.9569 | 1.4 | (1,-1,-2) |
| 23.32 | 3.8145 | 2.6 | (1,0,2) |
| 23.70 | 3.7536 | 7.3 | (1,1,0) |
| 23.77 | 3.7441 | 2.0 | (0,1,-3) |
| 23.94 | 3.7174 | 1.9 | (1,1,-1) |
| 25.17 | 3.5379 | 1.6 | (0,1,3) |
| 25.50 | 3.4925 | 1.8 | (1,1,1) |
| 25.61 | 3.4790 | 4.5 | (0,2,-1) |
| 25.63 | 3.4751 | 3.7 | (1,0,-3) |
| 26.16 | 3.4069 | 3.2 | (1,1,-2) |
Energy Properties
Formation Energy/atom
0.22793
eV/atom
Energy/atom
-3.84208
eV/atom
Energy above Hull
0.2861
eV/atom
Uncorrected Energy
-3.8877
eV/atom
Volume/atom
17.42
ų
c/a Ratio
2.3704
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.643
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.498
Family
Binary Alloy
Matrix Element
Si · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075766
Reference Citation
The crystal structure and related material properties of Mg5Si9 were obtained from the Materials Project database (MP-ID: mp-1075766, 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_Mg5Si9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39515000
_cell_length_b 7.35703155
_cell_length_c 12.78879496
_cell_angle_alpha 92.12387899
_cell_angle_beta 95.64674376
_cell_angle_gamma 104.64090880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si9
_chemical_formula_sum 'Mg10 Si18'
_cell_volume 487.73837640
_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 0.12053800 0.04869900 0.71737500 1.0
Mg Mg1 1 0.78830900 0.93654100 0.44431300 1.0
Mg Mg2 1 0.50199800 0.55457800 0.50014700 1.0
Mg Mg3 1 0.53627000 0.61246500 0.26924800 1.0
Mg Mg4 1 0.93331400 0.33017000 0.54739500 1.0
Mg Mg5 1 0.34690000 0.10543200 0.51029500 1.0
Mg Mg6 1 0.24094100 0.93778700 0.27417500 1.0
Mg Mg7 1 0.39487100 0.76388900 0.84881700 1.0
Mg Mg8 1 0.09942900 0.21742000 0.10180500 1.0
Mg Mg9 1 0.84151200 0.51289500 0.93837200 1.0
Si Si10 1 0.80992000 0.76930300 0.09777500 1.0
Si Si11 1 0.30074500 0.33013300 0.91355100 1.0
Si Si12 1 0.09067500 0.29298300 0.34219300 1.0
Si Si13 1 0.79949000 0.68851000 0.74379000 1.0
Si Si14 1 0.01991300 0.55260900 0.19176900 1.0
Si Si15 1 0.67515400 0.15720400 0.76329200 1.0
Si Si16 1 0.60355600 0.28462400 0.35691100 1.0
Si Si17 1 0.08591500 0.42586800 0.75540300 1.0
Si Si18 1 0.62815500 0.27075600 0.15551200 1.0
Si Si19 1 0.54655100 0.87244600 0.64434300 1.0
Si Si20 1 0.97925000 0.96483100 0.91069300 1.0
Si Si21 1 0.30230800 0.91074300 0.04250600 1.0
Si Si22 1 0.75317900 0.00251300 0.22926900 1.0
Si Si23 1 0.47798000 0.38597100 0.68680200 1.0
Si Si24 1 0.64391900 0.12178200 0.95598900 1.0
Si Si25 1 0.35458300 0.58967200 0.05102200 1.0
Si Si26 1 0.08974600 0.71712100 0.60475600 1.0
Si Si27 1 0.03499000 0.64319700 0.40224400 1.0
