Mg6Si5
传统材料 TRAMP-ID: mp-1074007 · Space group: P1 (#1)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1074007
Elements
2
Sites
22
Density
2.1697
g/cm³
Volume
438.17
ų
Cell a
4.0660
Å
Cell b
7.1721
Å
Cell c
15.2483
Å
α Angle
81.75
°
β Angle
85.09
°
γ Angle
87.26
°
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 |
|---|---|---|---|
| 5.88 | 15.0425 | 100.0 | (0,0,1) |
| 11.77 | 7.5213 | 29.9 | (0,0,2) |
| 12.48 | 7.0933 | 7.1 | (0,1,0) |
| 13.03 | 6.7934 | 1.8 | (0,1,1) |
| 14.53 | 6.0948 | 7.6 | (0,1,-1) |
| 17.69 | 5.0142 | 1.1 | (0,0,3) |
| 18.36 | 4.8335 | 1.9 | (0,1,-2) |
| 20.21 | 4.3949 | 1.2 | (0,1,3) |
| 21.95 | 4.0485 | 9.1 | (1,0,0) |
| 22.28 | 3.9899 | 7.0 | (1,0,1) |
| 23.11 | 3.8483 | 2.2 | (0,1,-3) |
| 23.20 | 3.8335 | 3.4 | (1,0,-1) |
| 23.66 | 3.7606 | 4.6 | (0,0,4) |
| 24.80 | 3.5908 | 2.7 | (1,1,1) |
| 25.11 | 3.5466 | 3.4 | (0,2,0) |
| 25.20 | 3.5337 | 1.4 | (0,1,4) |
| 25.73 | 3.4628 | 2.1 | (1,-1,0) |
| 25.81 | 3.4520 | 3.1 | (1,0,-2) |
| 26.07 | 3.4184 | 4.2 | (1,1,2) |
| 26.24 | 3.3967 | 6.2 | (0,2,2) |
| 26.41 | 3.3748 | 1.2 | (1,-1,-1) |
| 26.41 | 3.3743 | 2.1 | (1,-1,1) |
| 26.45 | 3.3703 | 1.0 | (1,1,-1) |
| 26.62 | 3.3488 | 4.0 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.14359
eV/atom
Energy/atom
-3.21181
eV/atom
Energy above Hull
0.2325
eV/atom
Uncorrected Energy
-3.2441
eV/atom
Volume/atom
19.92
ų
c/a Ratio
3.7502
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0036
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
0.697
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1074007
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1074007, 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 4.06602200
_cell_length_b 7.17209237
_cell_length_c 15.24825080
_cell_angle_alpha 81.74947038
_cell_angle_beta 85.09146420
_cell_angle_gamma 87.26036182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 438.16698279
_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 0.79638700 0.99076500 0.93212000 1.0
Mg Mg1 1 0.63080700 0.53823800 0.49038800 1.0
Mg Mg2 1 0.05002300 0.65234800 0.63963500 1.0
Mg Mg3 1 0.18017800 0.39367700 0.35076600 1.0
Mg Mg4 1 0.73635900 0.44746200 0.17018000 1.0
Mg Mg5 1 0.83571200 0.53327900 0.92218700 1.0
Mg Mg6 1 0.12698100 0.21362900 0.57271700 1.0
Mg Mg7 1 0.14418300 0.87122500 0.42371600 1.0
Mg Mg8 1 0.27927900 0.70486700 0.03861200 1.0
Mg Mg9 1 0.29538300 0.25779600 0.83384100 1.0
Mg Mg10 1 0.28311200 0.25743800 0.03588500 1.0
Mg Mg11 1 0.73885700 0.94999500 0.13316300 1.0
Si Si12 1 0.65573100 0.17348000 0.44916300 1.0
Si Si13 1 0.58362800 0.89124200 0.55194700 1.0
Si Si14 1 0.85584900 0.08657100 0.74742300 1.0
Si Si15 1 0.19686200 0.14128200 0.21801400 1.0
Si Si16 1 0.68950800 0.70898300 0.31490300 1.0
Si Si17 1 0.59822200 0.37615900 0.66722000 1.0
Si Si18 1 0.51134500 0.60214400 0.77313200 1.0
Si Si19 1 0.21944700 0.72128100 0.21863000 1.0
Si Si20 1 0.67006900 0.06398100 0.30819100 1.0
Si Si21 1 0.42200600 0.92045900 0.70454700 1.0
