Mg9Si5
传统材料 TRAMP-ID: mp-1074003 · Space group: P1 (#1)
Basic Information
Formula
Mg9Si5
MP-ID
mp-1074003
Elements
2
Sites
28
Density
2.1621
g/cm³
Volume
551.70
ų
Cell a
7.2383
Å
Cell b
7.2439
Å
Cell c
12.1138
Å
α Angle
89.45
°
β Angle
89.24
°
γ Angle
60.30
°
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 |
|---|---|---|---|
| 14.09 | 6.2874 | 3.3 | (1,0,-1,0) |
| 14.15 | 6.2608 | 4.9 | (1,1,-2,0) |
| 14.63 | 6.0563 | 2.5 | (0,0,0,2) |
| 15.82 | 5.6031 | 1.6 | (1,0,-1,1) |
| 15.85 | 5.5922 | 2.4 | (1,1,-2,1) |
| 15.95 | 5.5580 | 2.0 | (1,0,-1,-1) |
| 20.46 | 4.3405 | 1.1 | (1,0,-1,-2) |
| 20.54 | 4.3243 | 1.1 | (1,1,-2,-2) |
| 24.47 | 3.6372 | 18.9 | (1,-1,0,0) |
| 24.58 | 3.6217 | 16.2 | (1,2,-3,0) |
| 24.60 | 3.6188 | 15.9 | (2,1,-3,0) |
| 26.18 | 3.4035 | 2.1 | (0,1,-1,3) |
| 28.68 | 3.1130 | 1.1 | (1,-1,0,-2) |
| 29.37 | 3.0406 | 2.1 | (2,2,-4,1) |
| 29.50 | 3.0282 | 5.4 | (0,0,0,4) |
| 29.57 | 3.0211 | 1.1 | (2,2,-4,-1) |
| 31.95 | 2.8015 | 3.8 | (2,0,-2,2) |
| 32.01 | 2.7961 | 4.9 | (2,2,-4,2) |
| 32.01 | 2.7960 | 10.9 | (0,2,-2,2) |
| 32.10 | 2.7880 | 5.8 | (0,2,-2,-2) |
| 32.21 | 2.7790 | 4.9 | (2,0,-2,-2) |
| 32.37 | 2.7659 | 5.3 | (2,2,-4,-2) |
| 32.68 | 2.7403 | 1.4 | (1,1,-2,4) |
| 32.70 | 2.7388 | 1.2 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
0.00555
eV/atom
Energy/atom
-2.98022
eV/atom
Energy above Hull
0.1103
eV/atom
Uncorrected Energy
-3.0056
eV/atom
Volume/atom
19.70
ų
c/a Ratio
1.6736
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
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
0.825
Family
Mg-based Alloy
Matrix Element
Mg · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074003
Reference Citation
The crystal structure and related material properties of Mg9Si5 were obtained from the Materials Project database (MP-ID: mp-1074003, 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 7.23830600
_cell_length_b 7.24392331
_cell_length_c 12.11377192
_cell_angle_alpha 89.44856911
_cell_angle_beta 89.23522930
_cell_angle_gamma 60.30467656
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg9Si5
_chemical_formula_sum 'Mg18 Si10'
_cell_volume 551.70214752
_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 0.34216000 0.15359600 0.67577500 1.0
Mg Mg1 1 0.77503000 0.83637200 0.51693700 1.0
Mg Mg2 1 0.14516200 0.68917900 0.67286800 1.0
Mg Mg3 1 0.03056100 0.09158300 0.51742300 1.0
Mg Mg4 1 0.45420600 0.77000700 0.80434700 1.0
Mg Mg5 1 0.51541600 0.34564400 0.51582400 1.0
Mg Mg6 1 0.82350400 0.78445100 0.17894400 1.0
Mg Mg7 1 0.43036700 0.01649800 0.00804900 1.0
Mg Mg8 1 0.03821200 0.12963400 0.17723400 1.0
Mg Mg9 1 0.71784000 0.51153200 0.00480000 1.0
Mg Mg10 1 0.47913000 0.34836400 0.17701900 1.0
Mg Mg11 1 0.19457400 0.74037300 0.00424300 1.0
Mg Mg12 1 0.71866000 0.50970900 0.35445600 1.0
Mg Mg13 1 0.49854900 0.34481700 0.85453800 1.0
Mg Mg14 1 0.41640000 0.03087700 0.35352500 1.0
Mg Mg15 1 0.01814200 0.12526900 0.85027300 1.0
Mg Mg16 1 0.19539500 0.72895800 0.35426300 1.0
Mg Mg17 1 0.81253000 0.46322900 0.67169500 1.0
Si Si18 1 0.78048100 0.07886500 0.01591000 1.0
Si Si19 1 0.77812800 0.09119700 0.34658400 1.0
Si Si20 1 0.44375400 0.75643100 0.54404800 1.0
Si Si21 1 0.77582400 0.86722700 0.84822500 1.0
Si Si22 1 0.44477900 0.75488500 0.18159900 1.0
Si Si23 1 0.76624200 0.08342000 0.68604600 1.0
Si Si24 1 0.11870600 0.41883500 0.04325800 1.0
Si Si25 1 0.06835600 0.48000300 0.84333800 1.0
Si Si26 1 0.10675300 0.42698300 0.50300100 1.0
Si Si27 1 0.11170000 0.42163400 0.29548200 1.0
