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Ac12AlSi6

Alexandria ALEX

Alex-ID: agm006127752 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Ac12AlSi6
Alex-ID
agm006127752
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
656.24
ų
Cell a
9.4819
Å
Cell b
9.4819
Å
Cell c
9.4819
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12AlSi6
Ac
12.00 · 63.2%
Al
1.00 · 5.3%
Si
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-93.1199
eV
Raw total energy
-93.1199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Ac2AlSi Ac3Si2 Ac

Computed at

2023-08-25 12:52:42.779088

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: agm006127752).

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 agm006127752
data_agm006127752
_cell_length_a     9.48188
_cell_length_b     9.48188
_cell_length_c     9.48188
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       656.23798
_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
  Ac1 Ac 0.29848 0.11036 0.81189 1.00000
  Ac2 Ac 0.29848 0.48659 0.18811 1.00000
  Ac3 Ac 0.70152 0.51341 0.81189 1.00000
  Ac4 Ac 0.70152 0.88964 0.18811 1.00000
  Ac5 Ac 0.11036 0.81189 0.29848 1.00000
  Ac6 Ac 0.48659 0.18811 0.29848 1.00000
  Ac7 Ac 0.51341 0.81189 0.70152 1.00000
  Ac8 Ac 0.88964 0.18811 0.70152 1.00000
  Ac9 Ac 0.81189 0.29848 0.11036 1.00000
  Ac10 Ac 0.18811 0.29848 0.48659 1.00000
  Ac11 Ac 0.81189 0.70152 0.51341 1.00000
  Ac12 Ac 0.18811 0.70152 0.88964 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.39093 0.50000 0.89093 1.00000
  Si2 Si 0.60907 0.50000 0.10907 1.00000
  Si3 Si 0.50000 0.89093 0.39093 1.00000
  Si4 Si 0.50000 0.10907 0.60907 1.00000
  Si5 Si 0.89093 0.39093 0.50000 1.00000
  Si6 Si 0.10907 0.60907 0.50000 1.00000
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