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Ac3Al3Si

Alexandria ALEX

Alex-ID: agm051955342 · Space group: Imm2 (#44)

Basic Information

Formula
Ac3Al3Si
Alex-ID
agm051955342
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
205.16
ų
Cell a
10.4471
Å
Cell b
10.4471
Å
Cell c
4.7328
Å
α angle
76.92
°
β angle
103.08
°
γ angle
155.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al3Si
Ac
3.00 · 42.9%
Al
3.00 · 42.9%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.4373
eV/atom
Corrected total energy
-32.0461
eV
Raw total energy
-32.0461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1336
eV
DOS at Fermi level
4.6857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

Ac2AlSi AcAl2

Computed at

2025-01-30 15:36:44

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: agm051955342).

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 agm051955342
data_agm051955342
_cell_length_a     10.44705
_cell_length_b     10.44705
_cell_length_c     4.73284
_cell_angle_alpha  76.91762
_cell_angle_beta   103.08238
_cell_angle_gamma  155.90443
_cell_volume       205.15905
_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 0.68029 0.31971 0.18244 1.00000
  Ac2 Ac 0.31241 0.68759 0.81473 1.00000
  Ac3 Ac 0.00074 0.99926 0.00281 1.00000
  Al1 Al 0.86349 0.13651 0.36589 1.00000
  Al2 Al 0.13129 0.86871 0.63348 1.00000
  Al3 Al 0.43516 0.56484 0.43729 1.00000
  Si1 Si 0.56165 0.43835 0.56336 1.00000
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