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Mg5Si6

Alexandria ALEX

Alex-ID: agm005222090 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg5Si6
Alex-ID
agm005222090
Elements
2
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
408.93
ų
Cell a
4.2435
Å
Cell b
6.7707
Å
Cell c
14.3375
Å
α angle
96.65
°
β angle
91.86
°
γ angle
89.27
°

Composition

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

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
0.0975
eV/atom
Corrected total energy
-78.8771
eV
Raw total energy
-78.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
6.6702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_48_spg6

Decomposition

Mg2Si Si

Computed at

2023-05-09 01:45:32.898017

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: agm005222090).

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 agm005222090
data_agm005222090
_cell_length_a     4.24348
_cell_length_b     6.77069
_cell_length_c     14.33752
_cell_angle_alpha  96.65433
_cell_angle_beta   91.86234
_cell_angle_gamma  89.27091
_cell_volume       408.92749
_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 0.11741 0.98841 0.96303 1.00000
  Mg2 Mg 0.06522 0.19361 0.52745 1.00000
  Mg3 Mg 0.58324 0.11782 0.67111 1.00000
  Mg4 Mg 0.56642 0.86035 0.48017 1.00000
  Mg5 Mg 0.62537 0.69471 0.03140 1.00000
  Mg6 Mg 0.61398 0.29193 0.88344 1.00000
  Mg7 Mg 0.57135 0.53564 0.61544 1.00000
  Mg8 Mg 0.60271 0.36961 0.37092 1.00000
  Mg9 Mg 0.62117 0.18737 0.10788 1.00000
  Mg10 Mg 0.61149 0.78665 0.80815 1.00000
  Si1 Si 0.11406 0.38997 0.02007 1.00000
  Si2 Si 0.96250 0.52669 0.17951 1.00000
  Si3 Si 0.92719 0.00337 0.34267 1.00000
  Si4 Si 0.07312 0.57382 0.48247 1.00000
  Si5 Si 0.10321 0.07316 0.78786 1.00000
  Si6 Si 0.15446 0.21831 0.24179 1.00000
  Si7 Si 0.15988 0.67316 0.33292 1.00000
  Si8 Si 0.08348 0.40754 0.73405 1.00000
  Si9 Si 0.12192 0.59567 0.89156 1.00000
  Si10 Si 0.58697 0.77463 0.24281 1.00000
  Si11 Si 0.15566 0.89967 0.14318 1.00000
  Si12 Si 0.07923 0.83818 0.63862 1.00000
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