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Ac2Al5Ag4

Alexandria ALEX

Alex-ID: agm005652965 · Space group: Immm (#71)

Basic Information

Formula
Ac2Al5Ag4
Alex-ID
agm005652965
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.11
ų
Cell a
5.6212
Å
Cell b
7.2437
Å
Cell c
7.2436
Å
α angle
86.56
°
β angle
67.17
°
γ angle
67.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al5Ag4
Ac
2.00 · 18.2%
Al
5.00 · 45.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-41.3574
eV
Raw total energy
-41.3574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_150_spg71

Decomposition

Ac(AlAg)2 Ac2(AlAg)5 AcAl3Ag

Computed at

2023-06-21 09:45:34.753128

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: agm005652965).

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 agm005652965
data_agm005652965
_cell_length_a     5.62116
_cell_length_b     7.24366
_cell_length_c     7.24363
_cell_angle_alpha  86.56141
_cell_angle_beta   67.16946
_cell_angle_gamma  67.16958
_cell_volume       249.11267
_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 0.25707 0.74294 0.74293 1.00000
  Ac2 Ac 0.74293 0.25706 0.25707 1.00000
  Al1 Al 0.25014 0.25079 0.74921 1.00000
  Al2 Al 0.74986 0.74921 0.25079 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Al4 Al 0.74987 0.25079 0.74921 1.00000
  Al5 Al 0.25013 0.74921 0.25079 1.00000
  Ag1 Ag 0.25619 0.07617 0.41145 1.00000
  Ag2 Ag 0.74381 0.92383 0.58855 1.00000
  Ag3 Ag 0.74381 0.58854 0.92383 1.00000
  Ag4 Ag 0.25619 0.41146 0.07617 1.00000
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