Mg9Si5
传统材料 TRAMP-ID: mp-1074046 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074046
Elements
2
Sites
28
Density
2.1306
g/cm³
Volume
559.87
ų
Cell a
7.2552
Å
Cell b
7.2666
Å
Cell c
12.3971
Å
α Angle
101.99
°
β Angle
84.78
°
γ Angle
118.86
°
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 |
|---|---|---|---|
| 7.29 | 12.1261 | 2.6 | (0,0,1) |
| 13.94 | 6.3535 | 5.0 | (1,0,0) |
| 14.17 | 6.2505 | 3.1 | (0,1,0) |
| 14.39 | 6.1560 | 3.6 | (1,-1,0) |
| 14.61 | 6.0631 | 8.6 | (0,0,2) |
| 14.67 | 6.0368 | 1.2 | (0,1,-1) |
| 14.96 | 5.9218 | 2.5 | (1,-1,1) |
| 15.68 | 5.6532 | 4.8 | (1,0,-1) |
| 15.82 | 5.6027 | 6.6 | (1,0,1) |
| 17.25 | 5.1393 | 1.2 | (1,-1,-1) |
| 18.66 | 4.7541 | 2.0 | (1,-1,2) |
| 22.26 | 3.9933 | 8.2 | (0,1,2) |
| 23.87 | 3.7285 | 8.9 | (0,1,-3) |
| 24.14 | 3.6866 | 3.4 | (1,-1,3) |
| 24.27 | 3.6674 | 13.8 | (1,1,0) |
| 24.53 | 3.6295 | 5.7 | (1,1,-1) |
| 24.60 | 3.6187 | 21.9 | (1,-2,1) |
| 24.66 | 3.6102 | 9.8 | (2,-1,0) |
| 25.05 | 3.5548 | 8.3 | (2,-1,1) |
| 25.06 | 3.5535 | 7.9 | (1,-2,0) |
| 26.00 | 3.4274 | 3.4 | (1,0,-3) |
| 26.19 | 3.4023 | 2.4 | (1,1,1) |
| 26.31 | 3.3876 | 2.1 | (1,-2,2) |
| 27.51 | 3.2419 | 2.6 | (2,-1,2) |
Energy Properties
Formation Energy/atom
0.02050
eV/atom
Energy/atom
-2.96527
eV/atom
Energy above Hull
0.1252
eV/atom
Uncorrected Energy
-2.9906
eV/atom
Volume/atom
20.00
ų
c/a Ratio
1.7087
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.357
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.816
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074046
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074046, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg9Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25522700
_cell_length_b 7.26656133
_cell_length_c 12.39712666
_cell_angle_alpha 101.98644741
_cell_angle_beta 84.78414951
_cell_angle_gamma 118.86471790
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 559.87029027
_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 0.21514200 0.01416500 0.29559700 1.0
Mg Mg1 1 0.89027400 0.77167600 0.46513900 1.0
Mg Mg2 1 0.65924200 0.82031400 0.29286500 1.0
Mg Mg3 1 0.31705300 0.05743200 0.53381700 1.0
Mg Mg4 1 0.21049300 0.62911800 0.36567200 1.0
Mg Mg5 1 0.81462000 0.28206400 0.45288600 1.0
Mg Mg6 1 0.68438500 0.96965100 0.81944100 1.0
Mg Mg7 1 0.29699100 0.88870600 0.98834500 1.0
Mg Mg8 1 0.33557000 0.18559000 0.81818800 1.0
Mg Mg9 1 0.59096900 0.66025700 0.99257800 1.0
Mg Mg10 1 0.90862900 0.56069600 0.82326700 1.0
Mg Mg11 1 0.05898200 0.36347700 0.98592000 1.0
Mg Mg12 1 0.24839900 0.69524900 0.63879200 1.0
Mg Mg13 1 0.65334000 0.13407000 0.17192800 1.0
Mg Mg14 1 0.57326500 0.53671200 0.63300600 1.0
Mg Mg15 1 0.36920100 0.35091800 0.15504300 1.0
Mg Mg16 1 0.03679300 0.23109800 0.66200700 1.0
Mg Mg17 1 0.89728400 0.61292200 0.16198300 1.0
Si Si18 1 0.97810400 0.95347500 0.94838900 1.0
Si Si19 1 0.98196600 0.85199400 0.68469700 1.0
Si Si20 1 0.23526900 0.34004200 0.46547300 1.0
Si Si21 1 0.96529400 0.02513100 0.15134200 1.0
Si Si22 1 0.31553400 0.57162100 0.81862600 1.0
Si Si23 1 0.56970200 0.41024900 0.35447400 1.0
Si Si24 1 0.64439800 0.30203200 0.98938900 1.0
Si Si25 1 0.31787200 0.70246300 0.15522600 1.0
Si Si26 1 0.58103300 0.88360700 0.51192800 1.0
Si Si27 1 0.65033400 0.19582900 0.66428300 1.0
