Mg9Si5
传统材料 TRAMP-ID: mp-1074044 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074044
Elements
2
Sites
28
Density
2.1443
g/cm³
Volume
556.30
ų
Cell a
7.1757
Å
Cell b
7.2707
Å
Cell c
12.8087
Å
α Angle
90.49
°
β Angle
105.27
°
γ Angle
119.03
°
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 |
|---|---|---|---|
| 7.25 | 12.1941 | 5.1 | (0,0,1) |
| 14.12 | 6.2739 | 2.0 | (0,1,0) |
| 14.41 | 6.1473 | 4.1 | (1,-1,0) |
| 14.53 | 6.0971 | 4.9 | (0,0,2) |
| 14.83 | 5.9737 | 2.6 | (1,0,0) |
| 15.09 | 5.8707 | 1.6 | (1,-1,-1) |
| 16.91 | 5.2445 | 3.8 | (0,1,1) |
| 17.14 | 5.1736 | 4.0 | (1,-1,1) |
| 17.31 | 5.1215 | 1.5 | (1,0,-2) |
| 18.43 | 4.8142 | 1.5 | (1,0,1) |
| 21.87 | 4.0647 | 2.0 | (0,0,3) |
| 21.91 | 4.0569 | 1.2 | (0,1,2) |
| 22.38 | 3.9731 | 1.4 | (1,0,-3) |
| 24.09 | 3.6948 | 1.4 | (0,1,-3) |
| 24.29 | 3.6645 | 1.1 | (1,-1,-3) |
| 24.29 | 3.6639 | 18.4 | (1,1,-1) |
| 24.49 | 3.6343 | 13.1 | (1,-2,0) |
| 24.82 | 3.5871 | 13.4 | (2,-1,-1) |
| 25.51 | 3.4912 | 1.3 | (1,1,-2) |
| 25.57 | 3.4840 | 2.6 | (1,-2,1) |
| 28.02 | 3.1845 | 4.0 | (0,1,3) |
| 28.15 | 3.1701 | 2.0 | (1,-1,3) |
| 28.51 | 3.1307 | 1.9 | (1,0,-4) |
| 28.58 | 3.1234 | 2.2 | (1,-2,2) |
Energy Properties
Formation Energy/atom
0.04121
eV/atom
Energy/atom
-2.94457
eV/atom
Energy above Hull
0.1459
eV/atom
Uncorrected Energy
-2.9699
eV/atom
Volume/atom
19.87
ų
c/a Ratio
1.7850
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
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
0.802
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074044
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074044, 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 7.17573800
_cell_length_b 7.27071744
_cell_length_c 12.80865313
_cell_angle_alpha 90.49427476
_cell_angle_beta 105.26629510
_cell_angle_gamma 119.02552169
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 556.29552141
_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 0.06565700 0.43425700 0.62341700 1.0
Mg Mg1 1 0.78258200 0.55375000 0.45200100 1.0
Mg Mg2 1 0.57522800 0.69996300 0.61554100 1.0
Mg Mg3 1 0.25794300 0.26939700 0.46648800 1.0
Mg Mg4 1 0.30550100 0.93922400 0.62304300 1.0
Mg Mg5 1 0.56602500 0.04993000 0.45806300 1.0
Mg Mg6 1 0.06214700 0.22331000 0.10803000 1.0
Mg Mg7 1 0.26432100 0.55034700 0.95408200 1.0
Mg Mg8 1 0.58170000 0.43290200 0.10131800 1.0
Mg Mg9 1 0.80144900 0.79664800 0.95713700 1.0
Mg Mg10 1 0.66252000 0.86452100 0.15932400 1.0
Mg Mg11 1 0.54945400 0.06132900 0.95160000 1.0
Mg Mg12 1 0.84388400 0.28668200 0.28819400 1.0
Mg Mg13 1 0.01847300 0.74211600 0.78429200 1.0
Mg Mg14 1 0.40578600 0.58582300 0.30229800 1.0
Mg Mg15 1 0.42605200 0.35071800 0.78382700 1.0
Mg Mg16 1 0.06501700 0.63753800 0.14308800 1.0
Mg Mg17 1 0.81768400 0.13920600 0.78171700 1.0
Si Si18 1 0.07880500 0.87384600 0.31854300 1.0
Si Si19 1 0.83398700 0.93334700 0.39923100 1.0
Si Si20 1 0.98210300 0.02791300 0.61747100 1.0
Si Si21 1 0.18686400 0.12693800 0.92877100 1.0
Si Si22 1 0.41198800 0.20967000 0.28526400 1.0
Si Si23 1 0.42412700 0.74248400 0.78755900 1.0
Si Si24 1 0.34024200 0.01464000 0.10659600 1.0
Si Si25 1 0.84206800 0.45177100 0.93176900 1.0
Si Si26 1 0.65007700 0.35835300 0.62548500 1.0
Si Si27 1 0.19834700 0.64340500 0.44563100 1.0
