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Ac3(AlSi)4

Alexandria ALEX

Alex-ID: agm005707872 · Space group: Immm (#71)

Basic Information

Formula
Ac3(AlSi)4
Alex-ID
agm005707872
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.56
ų
Cell a
4.2782
Å
Cell b
4.6405
Å
Cell c
13.1560
Å
α angle
100.16
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(AlSi)4
Ac
3.00 · 27.3%
Al
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-53.8169
eV
Raw total energy
-53.8169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_96_spg71

Decomposition

Ac(AlSi)2 AcAlSi

Computed at

2023-06-29 19:22:54.404883

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: agm005707872).

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 agm005707872
data_agm005707872
_cell_length_a     4.27821
_cell_length_b     4.64046
_cell_length_c     13.15603
_cell_angle_alpha  100.15793
_cell_angle_beta   99.35755
_cell_angle_gamma  90.00000
_cell_volume       253.55899
_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 0.35687 0.85687 0.71374 1.00000
  Ac2 Ac 0.64313 0.14313 0.28626 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.24796 0.24796 0.49591 1.00000
  Al2 Al 0.09691 0.59691 0.19383 1.00000
  Al3 Al 0.90309 0.40309 0.80617 1.00000
  Al4 Al 0.75204 0.75204 0.50409 1.00000
  Si1 Si 0.80300 0.30300 0.60600 1.00000
  Si2 Si 0.45267 0.45267 0.90534 1.00000
  Si3 Si 0.54733 0.54733 0.09466 1.00000
  Si4 Si 0.19700 0.69700 0.39400 1.00000
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