Mg9Si5
传统材料 TRAMP-ID: mp-1074064 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074064
Elements
2
Sites
28
Density
2.1918
g/cm³
Volume
544.23
ų
Cell a
5.0468
Å
Cell b
7.8792
Å
Cell c
14.1202
Å
α Angle
83.68
°
β Angle
80.27
°
γ Angle
80.75
°
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 |
|---|---|---|---|
| 12.77 | 6.9333 | 1.8 | (0,0,2) |
| 19.74 | 4.4979 | 1.1 | (1,1,1) |
| 22.77 | 3.9059 | 3.4 | (1,-1,0) |
| 23.23 | 3.8286 | 1.9 | (0,1,-3) |
| 23.31 | 3.8166 | 1.1 | (0,2,1) |
| 24.30 | 3.6629 | 1.7 | (1,0,3) |
| 24.38 | 3.6516 | 1.1 | (0,2,-1) |
| 25.00 | 3.5618 | 1.1 | (1,1,3) |
| 25.72 | 3.4638 | 1.2 | (1,1,-2) |
| 27.95 | 3.1926 | 2.5 | (1,2,2) |
| 28.73 | 3.1075 | 2.6 | (1,-1,3) |
| 28.78 | 3.1022 | 1.4 | (0,2,3) |
| 29.01 | 3.0775 | 3.1 | (1,2,-1) |
| 29.10 | 3.0684 | 1.2 | (0,1,-4) |
| 29.13 | 3.0654 | 1.9 | (1,0,4) |
| 30.37 | 2.9430 | 2.1 | (1,1,-3) |
| 30.50 | 2.9308 | 3.2 | (1,2,3) |
| 31.13 | 2.8730 | 2.5 | (1,-1,-3) |
| 31.37 | 2.8519 | 1.5 | (0,2,-3) |
| 32.28 | 2.7733 | 1.4 | (0,0,5) |
| 33.18 | 2.7003 | 2.7 | (0,2,4) |
| 33.37 | 2.6847 | 33.5 | (0,1,5) |
| 33.68 | 2.6609 | 1.3 | (1,-2,2) |
| 33.85 | 2.6484 | 37.3 | (1,0,-4) |
Energy Properties
Formation Energy/atom
0.10066
eV/atom
Energy/atom
-2.88512
eV/atom
Energy above Hull
0.2054
eV/atom
Uncorrected Energy
-2.9105
eV/atom
Volume/atom
19.44
ų
c/a Ratio
2.7979
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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
0.762
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074064
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074064, 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 5.04674700
_cell_length_b 7.87920368
_cell_length_c 14.12021403
_cell_angle_alpha 83.67996149
_cell_angle_beta 80.27247181
_cell_angle_gamma 80.75378260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 544.22940597
_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 0.87271600 0.91034900 0.31966500 1.0
Mg Mg1 1 0.47474600 0.92345100 0.50080100 1.0
Mg Mg2 1 0.43558300 0.70535000 0.32252100 1.0
Mg Mg3 1 0.96708600 0.15372000 0.46199800 1.0
Mg Mg4 1 0.96482200 0.50855000 0.37520100 1.0
Mg Mg5 1 0.43975100 0.50283500 0.52887600 1.0
Mg Mg6 1 0.45449900 0.90386200 0.79703000 1.0
Mg Mg7 1 0.07807800 0.47518600 0.99010200 1.0
Mg Mg8 1 0.80322100 0.13817500 0.85731600 1.0
Mg Mg9 1 0.23744000 0.08985500 0.98522900 1.0
Mg Mg10 1 0.65472600 0.50607900 0.83814200 1.0
Mg Mg11 1 0.50320000 0.69548800 0.01110500 1.0
Mg Mg12 1 0.17094500 0.61885900 0.73640800 1.0
Mg Mg13 1 0.92374500 0.24410900 0.19285300 1.0
Mg Mg14 1 0.90950000 0.35198200 0.64606000 1.0
Mg Mg15 1 0.71203000 0.96444300 0.09867800 1.0
Mg Mg16 1 0.98125800 0.97026000 0.66129900 1.0
Mg Mg17 1 0.38869100 0.43882300 0.19185300 1.0
Si Si18 1 0.29402700 0.27054800 0.79444200 1.0
Si Si19 1 0.45676500 0.17999500 0.62719700 1.0
Si Si20 1 0.00471200 0.76899200 0.49936200 1.0
Si Si21 1 0.90300100 0.63195500 0.17906900 1.0
Si Si22 1 0.97285800 0.79915000 0.90190800 1.0
Si Si23 1 0.36020900 0.07364600 0.28372500 1.0
Si Si24 1 0.61385600 0.31009100 0.02330700 1.0
Si Si25 1 0.20634500 0.86923500 0.15524800 1.0
Si Si26 1 0.52192400 0.30853500 0.36960900 1.0
Si Si27 1 0.69411600 0.68604900 0.65131800 1.0
