Mg9Si5
传统材料 TRAMP-ID: mp-1074028 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074028
Elements
2
Sites
28
Density
2.0915
g/cm³
Volume
570.33
ų
Cell a
7.3736
Å
Cell b
7.4164
Å
Cell c
12.3548
Å
α Angle
76.35
°
β Angle
81.83
°
γ Angle
60.35
°
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 |
|---|---|---|---|
| 7.37 | 12.0007 | 8.7 | (0,0,1) |
| 13.83 | 6.4052 | 11.1 | (1,0,0) |
| 14.00 | 6.3247 | 9.4 | (0,1,0) |
| 14.52 | 6.1005 | 5.5 | (0,1,1) |
| 14.76 | 6.0003 | 2.0 | (0,0,2) |
| 15.48 | 5.7226 | 5.5 | (1,0,1) |
| 15.88 | 5.5815 | 6.0 | (1,0,-1) |
| 17.06 | 5.1976 | 5.1 | (0,1,-1) |
| 17.40 | 5.0963 | 2.6 | (1,1,-1) |
| 18.32 | 4.8434 | 2.9 | (0,1,2) |
| 20.58 | 4.3148 | 2.0 | (1,0,-2) |
| 22.22 | 4.0002 | 6.3 | (0,0,3) |
| 22.70 | 3.9167 | 9.7 | (1,1,-2) |
| 23.65 | 3.7627 | 4.3 | (1,1,3) |
| 23.92 | 3.7197 | 1.0 | (0,1,3) |
| 24.05 | 3.7001 | 11.3 | (1,-1,0) |
| 24.05 | 3.7000 | 44.8 | (1,2,1) |
| 24.40 | 3.6477 | 16.0 | (2,1,0) |
| 24.45 | 3.6403 | 2.2 | (2,1,1) |
| 24.49 | 3.6347 | 5.6 | (1,-1,-1) |
| 25.66 | 3.4721 | 5.8 | (1,2,2) |
| 25.90 | 3.4397 | 1.3 | (1,0,3) |
| 26.63 | 3.3480 | 3.6 | (1,0,-3) |
| 26.69 | 3.3397 | 3.1 | (2,1,2) |
Energy Properties
Formation Energy/atom
0.03419
eV/atom
Energy/atom
-2.95158
eV/atom
Energy above Hull
0.1389
eV/atom
Uncorrected Energy
-2.9769
eV/atom
Volume/atom
20.37
ų
c/a Ratio
1.6755
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
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
0.806
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074028
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074028, 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 7.37363300
_cell_length_b 7.41636531
_cell_length_c 12.35479432
_cell_angle_alpha 76.35472573
_cell_angle_beta 81.83119039
_cell_angle_gamma 60.34923815
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 570.32949500
_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 0.89580600 0.52798700 0.35414800 1.0
Mg Mg1 1 0.30493400 0.75976500 0.34858600 1.0
Mg Mg2 1 0.66897200 0.18093700 0.35167900 1.0
Mg Mg3 1 0.56947300 0.82999500 0.50487300 1.0
Mg Mg4 1 0.03473800 0.20435500 0.18762500 1.0
Mg Mg5 1 0.97515900 0.11697800 0.55068100 1.0
Mg Mg6 1 0.03777700 0.19227600 0.82862100 1.0
Mg Mg7 1 0.88232100 0.60706400 0.01000100 1.0
Mg Mg8 1 0.19926300 0.72845100 0.86240600 1.0
Mg Mg9 1 0.63904000 0.41598800 0.71891100 1.0
Mg Mg10 1 0.65096900 0.03376100 0.86504800 1.0
Mg Mg11 1 0.34550400 0.86928800 0.03651900 1.0
Mg Mg12 1 0.26550400 0.68033500 0.61490200 1.0
Mg Mg13 1 0.62815800 0.36081000 0.00924000 1.0
Mg Mg14 1 0.88584200 0.67576700 0.70965600 1.0
Mg Mg15 1 0.27568200 0.48396800 0.18707700 1.0
Mg Mg16 1 0.29008100 0.31945800 0.53946300 1.0
Mg Mg17 1 0.57442900 0.96147300 0.18251900 1.0
Si Si18 1 0.94258300 0.95008500 0.01646600 1.0
Si Si19 1 0.34907500 0.94542700 0.69124200 1.0
Si Si20 1 0.96205100 0.76847600 0.48947400 1.0
Si Si21 1 0.96352700 0.86777500 0.22529200 1.0
Si Si22 1 0.57544600 0.71397800 0.85093700 1.0
Si Si23 1 0.28437700 0.15549200 0.35536400 1.0
Si Si24 1 0.29154300 0.28255600 0.01724000 1.0
Si Si25 1 0.63043300 0.54457100 0.18663700 1.0
Si Si26 1 0.60229600 0.44556000 0.49712200 1.0
Si Si27 1 0.27532300 0.37726300 0.80852000 1.0
