Mg5Si9
Traditional Materials TRAMP-ID: mp-1075638 · Space group: P1 (#1)
Basic Information
Formula
Mg5Si9
MP-ID
mp-1075638
Elements
2
Sites
28
Density
2.5159
g/cm³
Volume
494.09
ų
Cell a
7.3904
Å
Cell b
7.4665
Å
Cell c
10.4421
Å
α Angle
99.75
°
β Angle
85.49
°
γ Angle
119.53
°
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 |
|---|---|---|---|
| 8.59 | 10.2911 | 7.4 | (0,0,1) |
| 13.77 | 6.4301 | 9.2 | (1,0,0) |
| 13.79 | 6.4223 | 2.3 | (0,1,0) |
| 13.94 | 6.3514 | 10.9 | (1,-1,0) |
| 15.12 | 5.8592 | 2.8 | (0,1,-1) |
| 15.31 | 5.7884 | 4.2 | (1,-1,1) |
| 16.21 | 5.4671 | 2.9 | (1,0,-1) |
| 16.30 | 5.4393 | 2.1 | (1,0,1) |
| 17.23 | 5.1455 | 4.1 | (0,0,2) |
| 17.43 | 5.0887 | 10.7 | (1,-1,-1) |
| 20.60 | 4.3118 | 8.6 | (1,-1,2) |
| 22.06 | 4.0287 | 5.4 | (1,0,-2) |
| 22.19 | 4.0064 | 1.0 | (1,0,2) |
| 23.76 | 3.7442 | 1.9 | (1,-1,-2) |
| 24.19 | 3.6790 | 6.3 | (1,-2,0) |
| 24.27 | 3.6667 | 10.3 | (1,-2,1) |
| 25.97 | 3.4304 | 1.2 | (0,0,3) |
| 26.17 | 3.4051 | 13.5 | (1,1,1) |
| 26.34 | 3.3833 | 3.5 | (2,-1,-1) |
| 27.09 | 3.2921 | 5.1 | (1,-2,-1) |
| 27.31 | 3.2658 | 3.4 | (1,-2,2) |
| 27.57 | 3.2350 | 4.8 | (0,1,-3) |
| 27.73 | 3.2172 | 1.7 | (1,-1,3) |
| 27.75 | 3.2151 | 1.3 | (2,0,0) |
Energy Properties
Formation Energy/atom
0.21468
eV/atom
Energy/atom
-3.85533
eV/atom
Energy above Hull
0.2729
eV/atom
Uncorrected Energy
-3.9010
eV/atom
Volume/atom
17.65
ų
c/a Ratio
1.4129
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
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 · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.643
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.507
Family
Binary Alloy
Matrix Element
Si · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1075638
Reference Citation
The crystal structure and related material properties of Mg5Si9 were obtained from the Materials Project database (MP-ID: mp-1075638, 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 7.39044400
_cell_length_b 7.46654444
_cell_length_c 10.44213991
_cell_angle_alpha 99.75297242
_cell_angle_beta 85.49049383
_cell_angle_gamma 119.53321448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si9
_chemical_formula_sum 'Mg10 Si18'
_cell_volume 494.08806819
_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 0.50155700 0.48331200 0.72535100 1.0
Mg Mg1 1 0.79130500 0.94764000 0.35411200 1.0
Mg Mg2 1 0.58935400 0.18248500 0.52083700 1.0
Mg Mg3 1 0.27515700 0.75323400 0.39110500 1.0
Mg Mg4 1 0.89203300 0.66504200 0.57211300 1.0
Mg Mg5 1 0.10383100 0.36723400 0.51349600 1.0
Mg Mg6 1 0.57696100 0.58635600 0.11000100 1.0
Mg Mg7 1 0.13325900 0.32470800 0.91486100 1.0
Mg Mg8 1 0.23887000 0.04546800 0.07428000 1.0
Mg Mg9 1 0.53068200 0.88589700 0.91070900 1.0
Si Si10 1 0.15554100 0.33550300 0.22627200 1.0
Si Si11 1 0.96589700 0.60547300 0.97199500 1.0
Si Si12 1 0.23951300 0.11778400 0.34834100 1.0
Si Si13 1 0.84839600 0.05543800 0.68564200 1.0
Si Si14 1 0.52421800 0.04384400 0.23726200 1.0
Si Si15 1 0.23210600 0.95940900 0.78032700 1.0
Si Si16 1 0.72912600 0.28996900 0.08396800 1.0
Si Si17 1 0.22764700 0.63227800 0.73314400 1.0
Si Si18 1 0.96897200 0.71752100 0.23531300 1.0
Si Si19 1 0.17696900 0.07798400 0.59277200 1.0
Si Si20 1 0.88809300 0.85294300 0.87135700 1.0
Si Si21 1 0.85561600 0.04363500 0.08740100 1.0
Si Si22 1 0.54451000 0.51944700 0.39100400 1.0
Si Si23 1 0.83025900 0.38041400 0.74946000 1.0
Si Si24 1 0.52114700 0.25459800 0.89724900 1.0
Si Si25 1 0.25933200 0.68592600 0.11263400 1.0
Si Si26 1 0.53016200 0.77924700 0.57199800 1.0
Si Si27 1 0.86938300 0.40698100 0.33676300 1.0
