Mg9Si5
传统材料 TRAMP-ID: mp-1074050 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074050
Elements
2
Sites
28
Density
2.1378
g/cm³
Volume
557.98
ų
Cell a
6.9315
Å
Cell b
7.9095
Å
Cell c
11.3817
Å
α Angle
97.31
°
β Angle
86.93
°
γ Angle
115.64
°
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 |
|---|---|---|---|
| 12.50 | 7.0828 | 4.5 | (0,1,0) |
| 13.97 | 6.3388 | 13.0 | (0,1,-1) |
| 14.17 | 6.2490 | 2.2 | (1,0,0) |
| 14.31 | 6.1884 | 3.5 | (1,-1,0) |
| 15.52 | 5.7098 | 1.1 | (0,1,1) |
| 15.63 | 5.6693 | 7.0 | (1,-1,1) |
| 15.70 | 5.6446 | 1.5 | (0,0,2) |
| 16.20 | 5.4711 | 2.6 | (1,0,-1) |
| 16.22 | 5.4634 | 1.1 | (1,0,1) |
| 17.01 | 5.2126 | 4.6 | (1,-1,-1) |
| 18.94 | 4.6863 | 1.7 | (0,1,-2) |
| 20.21 | 4.3935 | 4.4 | (1,-1,2) |
| 21.19 | 4.1922 | 2.1 | (1,0,-2) |
| 22.93 | 3.8784 | 3.6 | (1,-2,0) |
| 23.30 | 3.8183 | 2.7 | (1,-2,1) |
| 23.64 | 3.7630 | 6.8 | (0,0,3) |
| 24.50 | 3.6332 | 13.8 | (1,1,1) |
| 25.20 | 3.5341 | 1.5 | (1,-2,-1) |
| 25.47 | 3.4965 | 2.1 | (0,2,-1) |
| 25.49 | 3.4948 | 1.4 | (0,1,-3) |
| 26.47 | 3.3673 | 1.9 | (1,-1,3) |
| 26.82 | 3.3245 | 6.3 | (1,1,-2) |
| 27.25 | 3.2727 | 2.4 | (0,2,1) |
| 27.37 | 3.2590 | 2.0 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
0.08838
eV/atom
Energy/atom
-2.89739
eV/atom
Energy above Hull
0.1931
eV/atom
Uncorrected Energy
-2.9227
eV/atom
Volume/atom
19.93
ų
c/a Ratio
1.6420
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.770
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074050
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074050, 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 6.93146900
_cell_length_b 7.90949246
_cell_length_c 11.38170845
_cell_angle_alpha 97.31372963
_cell_angle_beta 86.92727001
_cell_angle_gamma 115.63944606
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 557.97583283
_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 0.61949300 0.88310800 0.70077200 1.0
Mg Mg1 1 0.28257300 0.89508400 0.51154800 1.0
Mg Mg2 1 0.78003800 0.22342200 0.57753600 1.0
Mg Mg3 1 0.05535400 0.41651500 0.37922900 1.0
Mg Mg4 1 0.29213300 0.27144900 0.57282700 1.0
Mg Mg5 1 0.52782100 0.64976800 0.45665700 1.0
Mg Mg6 1 0.32998500 0.99713700 0.14313100 1.0
Mg Mg7 1 0.74331300 0.10017200 0.95295300 1.0
Mg Mg8 1 0.13062700 0.50554400 0.06351300 1.0
Mg Mg9 1 0.24493400 0.84064300 0.87757000 1.0
Mg Mg10 1 0.62903300 0.79458600 0.09310600 1.0
Mg Mg11 1 0.68682300 0.46032700 0.00447200 1.0
Mg Mg12 1 0.68819500 0.01296800 0.33701300 1.0
Mg Mg13 1 0.84319500 0.63052300 0.62540900 1.0
Mg Mg14 1 0.90921800 0.71889700 0.28019300 1.0
Mg Mg15 1 0.94814800 0.41541900 0.80777700 1.0
Mg Mg16 1 0.41992300 0.41406900 0.21936000 1.0
Mg Mg17 1 0.41528100 0.50591100 0.82095100 1.0
Si Si18 1 0.00523900 0.13242700 0.16686000 1.0
Si Si19 1 0.91384700 0.94710200 0.50495300 1.0
Si Si20 1 0.07423600 0.08437900 0.79061600 1.0
Si Si21 1 0.24167100 0.20433200 0.98848500 1.0
Si Si22 1 0.31514500 0.72358600 0.27600700 1.0
Si Si23 1 0.49360600 0.17638600 0.76305800 1.0
Si Si24 1 0.74350300 0.28783500 0.18808600 1.0
Si Si25 1 0.81919700 0.77918500 0.86397300 1.0
Si Si26 1 0.21320000 0.57897400 0.62885800 1.0
Si Si27 1 0.63421600 0.35027800 0.40482500 1.0
