Mg9Si5
传统材料 TRAMP-ID: mp-1074057 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074057
Elements
2
Sites
28
Density
2.1307
g/cm³
Volume
559.83
ų
Cell a
7.0860
Å
Cell b
7.2153
Å
Cell c
12.8387
Å
α Angle
77.11
°
β Angle
81.07
°
γ Angle
61.20
°
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 |
|---|---|---|---|
| 7.07 | 12.4958 | 4.7 | (0,0,1) |
| 14.18 | 6.2479 | 7.7 | (0,0,2) |
| 14.90 | 5.9442 | 2.9 | (1,1,1) |
| 18.11 | 4.8987 | 3.0 | (1,1,2) |
| 21.80 | 4.0761 | 6.2 | (0,1,-2) |
| 23.17 | 3.8390 | 2.2 | (1,1,3) |
| 23.57 | 3.7740 | 2.0 | (0,1,3) |
| 24.51 | 3.6312 | 17.1 | (1,-1,0) |
| 24.73 | 3.5999 | 4.6 | (1,2,1) |
| 25.07 | 3.5514 | 1.3 | (1,-1,-1) |
| 25.08 | 3.5504 | 2.2 | (1,0,3) |
| 25.33 | 3.5166 | 10.1 | (2,1,1) |
| 25.35 | 3.5135 | 7.6 | (1,2,0) |
| 25.47 | 3.4976 | 3.3 | (2,1,0) |
| 26.44 | 3.3713 | 6.4 | (1,0,-3) |
| 27.56 | 3.2371 | 4.9 | (2,1,-1) |
| 27.57 | 3.2352 | 1.7 | (1,-1,-2) |
| 27.73 | 3.2173 | 9.4 | (0,1,-3) |
| 27.88 | 3.2001 | 5.6 | (1,2,-1) |
| 28.57 | 3.1240 | 5.6 | (0,0,4) |
| 28.64 | 3.1173 | 3.3 | (1,1,-3) |
| 28.66 | 3.1146 | 1.3 | (0,2,0) |
| 28.80 | 3.0998 | 3.8 | (2,0,0) |
| 29.19 | 3.0594 | 3.4 | (1,1,4) |
Energy Properties
Formation Energy/atom
0.00412
eV/atom
Energy/atom
-2.98165
eV/atom
Energy above Hull
0.1088
eV/atom
Uncorrected Energy
-3.0070
eV/atom
Volume/atom
19.99
ų
c/a Ratio
1.8118
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
0.826
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074057
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074057, 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 7.08600000
_cell_length_b 7.21525792
_cell_length_c 12.83866580
_cell_angle_alpha 77.11431790
_cell_angle_beta 81.07368196
_cell_angle_gamma 61.19659283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 559.83391638
_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 0.21665800 0.82579900 0.34185000 1.0
Mg Mg1 1 0.85346800 0.18402400 0.52351900 1.0
Mg Mg2 1 0.99239600 0.53699900 0.35026700 1.0
Mg Mg3 1 0.37126500 0.42346900 0.52314500 1.0
Mg Mg4 1 0.70549300 0.07268500 0.34539900 1.0
Mg Mg5 1 0.58539100 0.71646300 0.49050600 1.0
Mg Mg6 1 0.44480200 0.19557200 0.81601300 1.0
Mg Mg7 1 0.27003300 0.93821100 0.02036000 1.0
Mg Mg8 1 0.97625300 0.43300900 0.88148900 1.0
Mg Mg9 1 0.00010100 0.67105800 0.02810500 1.0
Mg Mg10 1 0.42709700 0.59711200 0.87872100 1.0
Mg Mg11 1 0.75829600 0.15848900 0.99559000 1.0
Mg Mg12 1 0.00040700 0.38164500 0.65266700 1.0
Mg Mg13 1 0.59320100 0.86463900 0.18238300 1.0
Mg Mg14 1 0.17204600 0.78612000 0.66426600 1.0
Mg Mg15 1 0.97041300 0.27721200 0.17692900 1.0
Mg Mg16 1 0.60651700 0.85823300 0.67802200 1.0
Mg Mg17 1 0.39502500 0.46973000 0.17967500 1.0
Si Si18 1 0.09614000 0.03267500 0.82938600 1.0
Si Si19 1 0.27256100 0.10994500 0.51730800 1.0
Si Si20 1 0.94478400 0.76817300 0.50991400 1.0
Si Si21 1 0.98255500 0.87801800 0.17831500 1.0
Si Si22 1 0.85235200 0.86819100 0.83184600 1.0
Si Si23 1 0.30595900 0.15177100 0.32066000 1.0
Si Si24 1 0.33092400 0.27626400 0.02154500 1.0
Si Si25 1 0.66292400 0.58150500 0.03494200 1.0
Si Si26 1 0.63461600 0.47968800 0.34458400 1.0
Si Si27 1 0.57793100 0.46353200 0.68291400 1.0
