Mg6Si5
传统材料 TRAMP-ID: mp-1073962 · Space group: P1 (#1)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073962
Elements
2
Sites
22
Density
2.2639
g/cm³
Volume
419.93
ų
Cell a
4.4652
Å
Cell b
6.9453
Å
Cell c
13.5617
Å
α Angle
90.36
°
β Angle
92.80
°
γ Angle
91.44
°
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 |
|---|---|---|---|
| 6.53 | 13.5452 | 4.0 | (0,0,1) |
| 12.75 | 6.9429 | 1.1 | (0,1,0) |
| 13.07 | 6.7726 | 11.9 | (0,0,2) |
| 14.29 | 6.1977 | 4.4 | (0,1,-1) |
| 14.38 | 6.1596 | 14.3 | (0,1,1) |
| 18.23 | 4.8665 | 4.7 | (0,1,-2) |
| 19.66 | 4.5151 | 2.3 | (0,0,3) |
| 19.91 | 4.4585 | 3.2 | (1,0,0) |
| 20.67 | 4.2979 | 4.0 | (1,0,-1) |
| 23.34 | 3.8107 | 1.3 | (1,0,-2) |
| 23.42 | 3.7983 | 3.2 | (0,1,-3) |
| 23.44 | 3.7957 | 2.2 | (1,-1,0) |
| 23.59 | 3.7720 | 1.0 | (0,1,3) |
| 24.11 | 3.6911 | 3.1 | (1,-1,-1) |
| 24.43 | 3.6429 | 2.3 | (1,0,2) |
| 24.59 | 3.6198 | 1.3 | (1,-1,1) |
| 24.60 | 3.6188 | 1.5 | (1,1,-1) |
| 26.32 | 3.3863 | 2.2 | (0,0,4) |
| 26.48 | 3.3655 | 2.2 | (1,-1,-2) |
| 26.56 | 3.3566 | 1.7 | (0,2,1) |
| 27.36 | 3.2593 | 2.1 | (1,-1,2) |
| 28.81 | 3.0988 | 3.1 | (0,2,-2) |
| 28.82 | 3.0975 | 3.1 | (1,0,3) |
| 29.26 | 3.0527 | 2.4 | (0,1,-4) |
Energy Properties
Formation Energy/atom
0.15247
eV/atom
Energy/atom
-3.20293
eV/atom
Energy above Hull
0.2413
eV/atom
Uncorrected Energy
-3.2352
eV/atom
Volume/atom
19.09
ų
c/a Ratio
3.0372
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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 · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.455
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.691
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073962
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073962, 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_Mg6Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46521300
_cell_length_b 6.94528609
_cell_length_c 13.56171131
_cell_angle_alpha 90.36415990
_cell_angle_beta 92.79767579
_cell_angle_gamma 91.43760107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 419.93265143
_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 0.18676500 0.69338100 0.95326200 1.0
Mg Mg1 1 0.65611600 0.65802700 0.50392100 1.0
Mg Mg2 1 0.18036700 0.48124500 0.65308200 1.0
Mg Mg3 1 0.14045600 0.80424000 0.35406600 1.0
Mg Mg4 1 0.71436200 0.20107200 0.14949600 1.0
Mg Mg5 1 0.68272700 0.46034500 0.83636400 1.0
Mg Mg6 1 0.18736000 0.97143300 0.57201800 1.0
Mg Mg7 1 0.14204300 0.37030500 0.43559800 1.0
Mg Mg8 1 0.17990200 0.93131900 0.13011300 1.0
Mg Mg9 1 0.68170500 0.98748400 0.92373100 1.0
Mg Mg10 1 0.19255100 0.27263400 0.99225200 1.0
Mg Mg11 1 0.16852100 0.50777700 0.18467500 1.0
Si Si12 1 0.65046100 0.02631700 0.41971700 1.0
Si Si13 1 0.68862400 0.25911800 0.55406000 1.0
Si Si14 1 0.18996100 0.19766000 0.79624400 1.0
Si Si15 1 0.69457600 0.54119600 0.04104300 1.0
Si Si16 1 0.65104800 0.48190800 0.31844800 1.0
Si Si17 1 0.66173200 0.77016600 0.70022000 1.0
Si Si18 1 0.17380200 0.84544400 0.77525200 1.0
Si Si19 1 0.32994000 0.17069500 0.28914900 1.0
Si Si20 1 0.66883100 0.74717500 0.19858300 1.0
Si Si21 1 0.67835700 0.12475100 0.71506700 1.0
