Mg6Si5
Traditional Materials TRAMP-ID: mp-1073919 · Space group: P1 (#1)
Basic Information
Formula
Mg6Si5
MP-ID
mp-1073919
Elements
2
Sites
22
Density
2.1748
g/cm³
Volume
437.13
ų
Cell a
5.4108
Å
Cell b
6.7522
Å
Cell c
12.2720
Å
α Angle
100.42
°
β Angle
92.77
°
γ Angle
96.40
°
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 |
|---|---|---|---|
| 7.34 | 12.0399 | 38.2 | (0,0,1) |
| 13.43 | 6.5909 | 4.1 | (0,1,0) |
| 14.06 | 6.3008 | 5.8 | (0,1,-1) |
| 14.72 | 6.0200 | 55.6 | (0,0,2) |
| 16.50 | 5.3722 | 10.7 | (0,1,1) |
| 16.53 | 5.3638 | 7.6 | (1,0,0) |
| 17.62 | 5.0323 | 7.3 | (1,0,-1) |
| 18.00 | 4.9294 | 18.2 | (0,1,-2) |
| 20.02 | 4.4345 | 2.3 | (1,-1,0) |
| 20.87 | 4.2567 | 6.0 | (1,-1,1) |
| 21.40 | 4.1518 | 2.1 | (1,0,-2) |
| 21.78 | 4.0800 | 5.3 | (0,1,2) |
| 22.62 | 3.9313 | 1.4 | (1,1,-1) |
| 22.62 | 3.9313 | 18.9 | (1,1,0) |
| 23.69 | 3.7551 | 5.1 | (0,1,-3) |
| 24.10 | 3.6930 | 3.3 | (1,-1,2) |
| 24.95 | 3.5691 | 5.6 | (1,1,-2) |
| 24.95 | 3.5691 | 5.4 | (1,1,1) |
| 25.75 | 3.4592 | 5.6 | (1,-1,-2) |
| 26.67 | 3.3422 | 2.7 | (0,2,-1) |
| 26.80 | 3.3271 | 3.1 | (1,0,-3) |
| 27.06 | 3.2954 | 5.7 | (0,2,0) |
| 28.12 | 3.1735 | 7.7 | (0,1,3) |
| 28.33 | 3.1504 | 16.1 | (0,2,-2) |
Energy Properties
Formation Energy/atom
0.12947
eV/atom
Energy/atom
-3.22593
eV/atom
Energy above Hull
0.2183
eV/atom
Uncorrected Energy
-3.2582
eV/atom
Volume/atom
19.87
ų
c/a Ratio
2.2681
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.545
Element Family
N/A
Solute Fraction
0.455
Interstitial Fraction
0.455
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.706
Family
Mg-based Alloy
Matrix Element
Mg · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1073919
Reference Citation
The crystal structure and related material properties of Mg6Si5 were obtained from the Materials Project database (MP-ID: mp-1073919, 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 5.41079200
_cell_length_b 6.75222008
_cell_length_c 12.27199803
_cell_angle_alpha 100.42198849
_cell_angle_beta 92.76622195
_cell_angle_gamma 96.40439093
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6Si5
_chemical_formula_sum 'Mg12 Si10'
_cell_volume 437.13126646
_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 0.89391700 0.65850900 0.07445800 1.0
Mg Mg1 1 0.23099000 0.12808200 0.50847800 1.0
Mg Mg2 1 0.92896800 0.60350200 0.37380000 1.0
Mg Mg3 1 0.73619500 0.94376900 0.60316700 1.0
Mg Mg4 1 0.96238800 0.76751400 0.80552300 1.0
Mg Mg5 1 0.38620000 0.53402300 0.16496300 1.0
Mg Mg6 1 0.74274300 0.02595500 0.34938700 1.0
Mg Mg7 1 0.80898900 0.40676000 0.57479600 1.0
Mg Mg8 1 0.35263700 0.54467300 0.91801400 1.0
Mg Mg9 1 0.46228200 0.95917900 0.10149300 1.0
Mg Mg10 1 0.00888300 0.15572400 0.00877600 1.0
Mg Mg11 1 0.49054100 0.02653200 0.86793300 1.0
Si Si12 1 0.17169000 0.74041100 0.57654500 1.0
Si Si13 1 0.43069300 0.73406500 0.41809300 1.0
Si Si14 1 0.74880600 0.30377900 0.20759900 1.0
Si Si15 1 0.07787000 0.15949200 0.76967400 1.0
Si Si16 1 0.46993400 0.30233100 0.71608500 1.0
Si Si17 1 0.48194900 0.37628200 0.37017500 1.0
Si Si18 1 0.14716100 0.20764400 0.24315300 1.0
Si Si19 1 0.44986600 0.65903600 0.71312100 1.0
Si Si20 1 0.81895900 0.39268200 0.86343400 1.0
Si Si21 1 0.19486000 0.86638800 0.27484500 1.0
