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Mg5Si6

Alexandria ALEX

Alex-ID: agm005244255 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg5Si6
Alex-ID
agm005244255
Elements
2
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.69
ų
Cell a
5.4403
Å
Cell b
6.0385
Å
Cell c
12.9995
Å
α angle
98.86
°
β angle
90.55
°
γ angle
99.66
°

Composition

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

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-79.0653
eV
Raw total energy
-79.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
5.7590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_443_spg1

Decomposition

Mg2Si Si

Computed at

2023-05-09 01:56:05.388648

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: agm005244255).

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 agm005244255
data_agm005244255
_cell_length_a     5.44028
_cell_length_b     6.03849
_cell_length_c     12.99946
_cell_angle_alpha  98.86486
_cell_angle_beta   90.55056
_cell_angle_gamma  99.65536
_cell_volume       415.69175
_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 0.35058 0.91208 0.16946 1.00000
  Mg2 Mg 0.44694 0.54106 0.52628 1.00000
  Mg3 Mg 0.74956 0.98898 0.61141 1.00000
  Mg4 Mg 0.03320 0.19453 0.35361 1.00000
  Mg5 Mg 0.85198 0.06709 0.03937 1.00000
  Mg6 Mg 0.90976 0.84481 0.81570 1.00000
  Mg7 Mg 0.93838 0.47683 0.62006 1.00000
  Mg8 Mg 0.91482 0.71934 0.41060 1.00000
  Mg9 Mg 0.45260 0.40880 0.09850 1.00000
  Mg10 Mg 0.99289 0.57707 0.98884 1.00000
  Si1 Si 0.51467 0.66895 0.94156 1.00000
  Si2 Si 0.32110 0.00540 0.96195 1.00000
  Si3 Si 0.50646 0.99116 0.40496 1.00000
  Si4 Si 0.22336 0.11969 0.53404 1.00000
  Si5 Si 0.44799 0.12770 0.80330 1.00000
  Si6 Si 0.96349 0.46003 0.19226 1.00000
  Si7 Si 0.58637 0.30158 0.29531 1.00000
  Si8 Si 0.24798 0.87011 0.65584 1.00000
  Si9 Si 0.48761 0.49701 0.75944 1.00000
  Si10 Si 0.34358 0.60059 0.31324 1.00000
  Si11 Si 0.83830 0.82276 0.20233 1.00000
  Si12 Si 0.88180 0.30071 0.79842 1.00000
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