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Mg5Si6

Alexandria ALEX

Alex-ID: agm005268536 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mg5Si6
Alex-ID
agm005268536
Elements
2
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
403.37
ų
Cell a
14.4986
Å
Cell b
14.4986
Å
Cell c
6.9837
Å
α angle
78.67
°
β angle
78.67
°
γ angle
16.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Si6
Mg
10.00 · 45.5%
Si
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.0427
eV/atom
Corrected total energy
-80.0830
eV
Raw total energy
-80.0830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
7.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_455_spg8

Decomposition

Mg2Si Si

Computed at

2023-05-09 02:13:13.054943

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268536).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005268536
data_agm005268536
_cell_length_a     14.49865
_cell_length_b     14.49865
_cell_length_c     6.98368
_cell_angle_alpha  78.67055
_cell_angle_beta   78.67055
_cell_angle_gamma  16.28049
_cell_volume       403.36617
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.36087 0.36087 0.03006 1.00000
  Mg2 Mg 0.10309 0.10309 0.44582 1.00000
  Mg3 Mg 0.68169 0.68169 0.20722 1.00000
  Mg4 Mg 0.52555 0.52555 0.69280 1.00000
  Mg5 Mg 0.93354 0.93354 0.77318 1.00000
  Mg6 Mg 0.29862 0.29862 0.47058 1.00000
  Mg7 Mg 0.63922 0.63922 0.72739 1.00000
  Mg8 Mg 0.56457 0.56457 0.16556 1.00000
  Mg9 Mg 0.88796 0.88796 0.33616 1.00000
  Mg10 Mg 0.81708 0.81708 0.78714 1.00000
  Si1 Si 0.80105 0.80105 0.18187 1.00000
  Si2 Si 0.37722 0.37722 0.63376 1.00000
  Si3 Si 0.07551 0.07551 0.84403 1.00000
  Si4 Si 0.13358 0.13358 0.04735 1.00000
  Si5 Si 0.25403 0.25403 0.15764 1.00000
  Si6 Si 0.45157 0.45157 0.07716 1.00000
  Si7 Si 0.00633 0.00633 0.41636 1.00000
  Si8 Si 0.19964 0.19964 0.48706 1.00000
  Si9 Si 0.73347 0.73347 0.65742 1.00000
  Si10 Si 0.45525 0.45525 0.42944 1.00000
  Si11 Si 0.99980 0.99980 0.05819 1.00000
  Si12 Si 0.21465 0.21465 0.87756 1.00000
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