Mg6Si5
传统材料 TRAMP-ID: mp-1074011 · Space group: P1 (#1)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1074011
Elements
2
Sites
22
Density
2.2779
g/cm³
Volume
417.35
ų
Cell a
4.1583
Å
Cell b
6.6663
Å
Cell c
15.0886
Å
α Angle
86.34
°
β Angle
89.13
°
γ Angle
89.43
°
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 |
|---|---|---|---|
| 5.87 | 15.0563 | 64.5 | (0,0,1) |
| 11.76 | 7.5282 | 23.0 | (0,0,2) |
| 13.31 | 6.6524 | 8.8 | (0,1,0) |
| 14.21 | 6.2333 | 1.1 | (0,1,1) |
| 14.90 | 5.9467 | 4.1 | (0,1,-1) |
| 17.22 | 5.1502 | 2.9 | (0,1,2) |
| 18.35 | 4.8347 | 3.6 | (0,1,-2) |
| 21.37 | 4.1576 | 9.2 | (1,0,0) |
| 21.49 | 4.1350 | 1.7 | (0,1,3) |
| 22.10 | 4.0228 | 6.7 | (1,0,1) |
| 22.27 | 3.9927 | 3.3 | (1,0,-1) |
| 22.87 | 3.8893 | 1.6 | (0,1,-3) |
| 23.64 | 3.7641 | 2.5 | (0,0,4) |
| 26.45 | 3.3692 | 1.8 | (0,1,4) |
| 27.08 | 3.2923 | 3.1 | (0,2,1) |
| 27.81 | 3.2084 | 1.1 | (1,-1,-2) |
| 27.83 | 3.2052 | 3.9 | (0,2,-1) |
| 27.97 | 3.1902 | 2.1 | (0,1,-4) |
| 28.27 | 3.1567 | 1.0 | (1,-1,2) |
| 28.64 | 3.1167 | 1.5 | (0,2,2) |
| 29.67 | 3.0113 | 3.9 | (0,0,5) |
| 30.21 | 2.9581 | 1.6 | (1,1,3) |
| 30.77 | 2.9062 | 1.6 | (1,-1,-3) |
| 31.40 | 2.8489 | 5.1 | (1,-1,3) |
Energy Properties
Formation Energy/atom
0.13435
eV/atom
Energy/atom
-3.22105
eV/atom
Energy above Hull
0.2232
eV/atom
Uncorrected Energy
-3.2533
eV/atom
Volume/atom
18.97
ų
c/a Ratio
3.6286
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.703
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074011
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1074011, 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 4.15829900
_cell_length_b 6.66628133
_cell_length_c 15.08861610
_cell_angle_alpha 86.34452640
_cell_angle_beta 89.12625257
_cell_angle_gamma 89.42531199
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 417.34563917
_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 0.73926400 0.01608100 0.08485100 1.0
Mg Mg1 1 0.68467400 0.42855500 0.50770400 1.0
Mg Mg2 1 0.20422700 0.29880000 0.36630800 1.0
Mg Mg3 1 0.17638600 0.59882700 0.64739400 1.0
Mg Mg4 1 0.69134700 0.57224400 0.83812800 1.0
Mg Mg5 1 0.72559700 0.55278100 0.05607400 1.0
Mg Mg6 1 0.18238900 0.75695900 0.42768700 1.0
Mg Mg7 1 0.19666500 0.11044000 0.57618600 1.0
Mg Mg8 1 0.22479100 0.29662900 0.97632000 1.0
Mg Mg9 1 0.20652200 0.70044600 0.19752100 1.0
Mg Mg10 1 0.22406100 0.79387400 0.96458200 1.0
Mg Mg11 1 0.71127700 0.06628200 0.87649100 1.0
Si Si12 1 0.67053300 0.79929100 0.55279600 1.0
Si Si13 1 0.71081900 0.06468100 0.44117000 1.0
Si Si14 1 0.71580200 0.96017900 0.28997800 1.0
Si Si15 1 0.20261700 0.87939300 0.78243500 1.0
Si Si16 1 0.68570100 0.30021700 0.68760400 1.0
Si Si17 1 0.68657600 0.58414800 0.33433100 1.0
Si Si18 1 0.73180400 0.35789200 0.21735100 1.0
Si Si19 1 0.19527600 0.28838400 0.78642400 1.0
Si Si20 1 0.70032800 0.93060800 0.69368700 1.0
Si Si21 1 0.23327500 0.14699100 0.19860100 1.0
