Mg9Si5
传统材料 TRAMP-ID: mp-1074066 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074066
Elements
2
Sites
28
Density
2.0711
g/cm³
Volume
575.95
ų
Cell a
7.1835
Å
Cell b
7.1940
Å
Cell c
13.1955
Å
α Angle
87.63
°
β Angle
103.11
°
γ Angle
119.52
°
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 |
|---|---|---|---|
| 6.90 | 12.8070 | 23.4 | (0,0,1) |
| 13.83 | 6.4035 | 10.4 | (0,0,2) |
| 14.20 | 6.2388 | 5.4 | (0,1,0) |
| 14.44 | 6.1322 | 7.7 | (1,-1,0) |
| 14.58 | 6.0736 | 11.5 | (1,0,-1) |
| 14.59 | 6.0724 | 9.2 | (1,0,0) |
| 15.00 | 5.9067 | 5.9 | (1,-1,-1) |
| 15.27 | 5.8017 | 1.6 | (0,1,-1) |
| 16.31 | 5.4338 | 7.0 | (0,1,1) |
| 17.58 | 5.0449 | 9.4 | (1,0,-2) |
| 17.59 | 5.0428 | 5.6 | (1,0,1) |
| 18.38 | 4.8267 | 2.5 | (1,-1,-2) |
| 19.02 | 4.6666 | 2.2 | (0,1,-2) |
| 20.69 | 4.2938 | 13.5 | (0,1,2) |
| 20.81 | 4.2690 | 1.5 | (0,0,3) |
| 22.43 | 3.9631 | 16.1 | (1,0,-3) |
| 22.44 | 3.9615 | 4.0 | (1,0,2) |
| 23.43 | 3.7965 | 5.4 | (1,-1,-3) |
| 24.69 | 3.6051 | 15.6 | (1,1,-1) |
| 24.78 | 3.5932 | 23.9 | (1,-2,0) |
| 24.82 | 3.5876 | 33.3 | (2,-1,-1) |
| 25.03 | 3.5572 | 15.5 | (1,1,0) |
| 25.44 | 3.5007 | 1.6 | (1,-2,-1) |
| 25.46 | 3.4979 | 5.2 | (2,-1,0) |
Energy Properties
Formation Energy/atom
0.03029
eV/atom
Energy/atom
-2.95548
eV/atom
Energy above Hull
0.1350
eV/atom
Uncorrected Energy
-2.9808
eV/atom
Volume/atom
20.57
ų
c/a Ratio
1.8369
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
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
0.809
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074066
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074066, 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_Mg9Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18348500
_cell_length_b 7.19402314
_cell_length_c 13.19545937
_cell_angle_alpha 87.62989113
_cell_angle_beta 103.11268755
_cell_angle_gamma 119.51550718
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 575.94842686
_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 0.92233100 0.34333100 0.37554900 1.0
Mg Mg1 1 0.13261600 0.77679000 0.51726000 1.0
Mg Mg2 1 0.40672000 0.11520200 0.37630500 1.0
Mg Mg3 1 0.71705500 0.97806400 0.53441000 1.0
Mg Mg4 1 0.67412300 0.62293700 0.36890600 1.0
Mg Mg5 1 0.40087100 0.45486300 0.54303200 1.0
Mg Mg6 1 0.89530900 0.10187300 0.86558700 1.0
Mg Mg7 1 0.77838900 0.29459400 0.05704900 1.0
Mg Mg8 1 0.45112600 0.87580900 0.93645000 1.0
Mg Mg9 1 0.20752300 0.03015300 0.05239700 1.0
Mg Mg10 1 0.36326600 0.23672400 0.85176300 1.0
Mg Mg11 1 0.51844200 0.55968100 0.05358000 1.0
Mg Mg12 1 0.08750000 0.41936000 0.69401800 1.0
Mg Mg13 1 0.00364700 0.70057400 0.21793400 1.0
Mg Mg14 1 0.58517400 0.20040800 0.68986700 1.0
Mg Mg15 1 0.53537400 0.91543500 0.21649600 1.0
Mg Mg16 1 0.93878700 0.57900800 0.86323900 1.0
Mg Mg17 1 0.21636000 0.36939900 0.21688800 1.0
Si Si18 1 0.21634900 0.84336500 0.73941400 1.0
Si Si19 1 0.13861300 0.08920300 0.63657400 1.0
Si Si20 1 0.97914800 0.01680400 0.33247900 1.0
Si Si21 1 0.86509600 0.97435400 0.12901300 1.0
Si Si22 1 0.49466500 0.78042400 0.69393500 1.0
Si Si23 1 0.58366300 0.32626400 0.21033900 1.0
Si Si24 1 0.61963200 0.66981400 0.85679900 1.0
Si Si25 1 0.17767000 0.63173400 0.06176600 1.0
Si Si26 1 0.33721900 0.69624000 0.37984500 1.0
Si Si27 1 0.75330700 0.39759200 0.52932700 1.0
