Navigation

HEAS Data Platform · Materials Science Database

Mg5Si6

Alexandria ALEX

Alex-ID: agm005221850 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Mg5Si6
Alex-ID
agm005221850
Elements
2
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
408.39
ų
Cell a
14.7909
Å
Cell b
14.7909
Å
Cell c
6.8852
Å
α angle
86.98
°
β angle
86.98
°
γ angle
15.75
°

Composition

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

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-79.8009
eV
Raw total energy
-79.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
5.4322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_428_spg8

Decomposition

Mg2Si Si

Computed at

2023-05-09 01:39:26.734037

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: agm005221850).

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 agm005221850
data_agm005221850
_cell_length_a     14.79091
_cell_length_b     14.79091
_cell_length_c     6.88518
_cell_angle_alpha  86.98171
_cell_angle_beta   86.98171
_cell_angle_gamma  15.75407
_cell_volume       408.38981
_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 0.91902 0.91902 0.27225 1.00000
  Mg2 Mg 0.18309 0.18309 0.94054 1.00000
  Mg3 Mg 0.04175 0.04175 0.75438 1.00000
  Mg4 Mg 0.75340 0.75340 0.11772 1.00000
  Mg5 Mg 0.34563 0.34563 0.10703 1.00000
  Mg6 Mg 0.46132 0.46132 0.93667 1.00000
  Mg7 Mg 0.64060 0.64060 0.23437 1.00000
  Mg8 Mg 0.71421 0.71421 0.62068 1.00000
  Mg9 Mg 0.38328 0.38328 0.58783 1.00000
  Mg10 Mg 0.49996 0.49996 0.43125 1.00000
  Si1 Si 0.95265 0.95265 0.63964 1.00000
  Si2 Si 0.89578 0.89578 0.89600 1.00000
  Si3 Si 0.19961 0.19961 0.32613 1.00000
  Si4 Si 0.14424 0.14424 0.60073 1.00000
  Si5 Si 0.59154 0.59154 0.57841 1.00000
  Si6 Si 0.82472 0.82472 0.40121 1.00000
  Si7 Si 0.27414 0.27414 0.81518 1.00000
  Si8 Si 0.55784 0.55784 0.05251 1.00000
  Si9 Si 0.00959 0.00959 0.13275 1.00000
  Si10 Si 0.82122 0.82122 0.76801 1.00000
  Si11 Si 0.27619 0.27619 0.44172 1.00000
  Si12 Si 0.07416 0.07416 0.34495 1.00000
Get direct link