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AcAl3Si

Alexandria ALEX

Alex-ID: agm005806940 · Space group: I4mm (#107)

Basic Information

Formula
AcAl3Si
Alex-ID
agm005806940
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
107.44
ų
Cell a
6.3490
Å
Cell b
6.3490
Å
Cell c
6.3490
Å
α angle
139.38
°
β angle
139.38
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl3Si
Ac
1.00 · 20.0%
Al
3.00 · 60.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-22.3858
eV
Raw total energy
-22.3858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

AcAlSi Al

Computed at

2023-07-09 09:11:10.476970

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: agm005806940).

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 agm005806940
data_agm005806940
_cell_length_a     6.34900
_cell_length_b     6.34900
_cell_length_c     6.34900
_cell_angle_alpha  139.38238
_cell_angle_beta   139.38238
_cell_angle_gamma  58.79227
_cell_volume       107.44266
_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 0.59499 0.59499 0.00000 1.00000
  Al1 Al 0.85057 0.35057 0.50000 1.00000
  Al2 Al 0.35057 0.85057 0.50000 1.00000
  Al3 Al 0.21769 0.21769 0.00000 1.00000
  Si1 Si 0.97937 0.97937 0.00000 1.00000
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