Mg5Si9
Traditional Materials TRAMP-ID: mp-1075660 · Space group: P1 (#1)
Basic Information
Formula
Mg5Si9
MP-ID
mp-1075660
Elements
2
Sites
28
Density
2.4601
g/cm³
Volume
505.29
ų
Cell a
6.8716
Å
Cell b
7.6346
Å
Cell c
10.5004
Å
α Angle
94.37
°
β Angle
89.69
°
γ Angle
113.04
°
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 |
|---|---|---|---|
| 8.45 | 10.4661 | 15.5 | (0,0,1) |
| 12.64 | 7.0029 | 2.0 | (0,1,0) |
| 14.01 | 6.3214 | 6.9 | (1,0,0) |
| 14.64 | 6.0498 | 3.8 | (0,1,-1) |
| 15.78 | 5.6149 | 15.1 | (0,1,1) |
| 16.58 | 5.3483 | 12.1 | (1,0,1) |
| 16.69 | 5.3120 | 6.6 | (1,-1,1) |
| 16.94 | 5.2331 | 6.7 | (0,0,2) |
| 17.34 | 5.1147 | 3.1 | (1,-1,-1) |
| 20.35 | 4.3639 | 12.6 | (0,1,-2) |
| 21.76 | 4.0848 | 2.1 | (1,0,-2) |
| 22.34 | 3.9800 | 4.3 | (1,1,0) |
| 22.34 | 3.9793 | 3.0 | (1,0,2) |
| 23.02 | 3.8632 | 12.6 | (1,-1,-2) |
| 23.41 | 3.7999 | 14.3 | (1,1,-1) |
| 23.74 | 3.7486 | 17.9 | (1,-2,0) |
| 24.42 | 3.6451 | 3.9 | (1,1,1) |
| 24.66 | 3.6108 | 6.9 | (1,-2,1) |
| 25.44 | 3.5014 | 23.4 | (0,2,0) |
| 25.53 | 3.4887 | 2.3 | (0,0,3) |
| 25.80 | 3.4527 | 1.6 | (1,-2,-1) |
| 25.99 | 3.4287 | 14.7 | (2,-1,0) |
| 26.18 | 3.4041 | 9.0 | (0,2,-1) |
| 27.29 | 3.2685 | 8.1 | (2,-1,1) |
Energy Properties
Formation Energy/atom
0.21905
eV/atom
Energy/atom
-3.85097
eV/atom
Energy above Hull
0.2772
eV/atom
Uncorrected Energy
-3.8966
eV/atom
Volume/atom
18.05
ų
c/a Ratio
1.5281
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0049
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
0.504
Family
Binary Alloy
Matrix Element
Si · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075660
Reference Citation
The crystal structure and related material properties of Mg5Si9 were obtained from the Materials Project database (MP-ID: mp-1075660, 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 6.87163500
_cell_length_b 7.63458878
_cell_length_c 10.50040788
_cell_angle_alpha 94.37325409
_cell_angle_beta 89.69073881
_cell_angle_gamma 113.03746368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si9
_chemical_formula_sum 'Mg10 Si18'
_cell_volume 505.28554907
_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 0.54524400 0.58120500 0.73757800 1.0
Mg Mg1 1 0.68399300 0.70104900 0.43288300 1.0
Mg Mg2 1 0.56058900 0.21227700 0.56043600 1.0
Mg Mg3 1 0.24572500 0.74083700 0.34818600 1.0
Mg Mg4 1 0.99036200 0.62093100 0.64215200 1.0
Mg Mg5 1 0.20808600 0.39087100 0.49493100 1.0
Mg Mg6 1 0.57953400 0.75063100 0.09165900 1.0
Mg Mg7 1 0.39787800 0.31343800 0.96502700 1.0
Mg Mg8 1 0.19821400 0.88543400 0.07828000 1.0
Mg Mg9 1 0.52238100 0.96495200 0.86222400 1.0
Si Si10 1 0.13314600 0.45583800 0.11687400 1.0
Si Si11 1 0.85162000 0.58889700 0.93713500 1.0
Si Si12 1 0.30144800 0.13310200 0.32638000 1.0
Si Si13 1 0.78249600 0.95392000 0.65238200 1.0
Si Si14 1 0.65991600 0.09254600 0.31933900 1.0
Si Si15 1 0.21759900 0.05334400 0.75069500 1.0
Si Si16 1 0.80938900 0.52491200 0.17923500 1.0
Si Si17 1 0.13120200 0.33644700 0.74942900 1.0
Si Si18 1 0.93349600 0.94336600 0.25872500 1.0
Si Si19 1 0.10300100 0.97605200 0.52351200 1.0
Si Si20 1 0.89886600 0.89213400 0.86237600 1.0
Si Si21 1 0.93068400 0.10154200 0.05565500 1.0
Si Si22 1 0.41495500 0.45569600 0.25087900 1.0
Si Si23 1 0.77637000 0.31760600 0.78928300 1.0
Si Si24 1 0.61914100 0.16750300 0.10708300 1.0
Si Si25 1 0.23161200 0.59754100 0.91634500 1.0
Si Si26 1 0.41424700 0.81732600 0.59465300 1.0
Si Si27 1 0.85874800 0.43046300 0.39649500 1.0
