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Ac2Al4Se5

Alexandria ALEX

Alex-ID: agm012706282 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Al4Se5
Alex-ID
agm012706282
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.05
ų
Cell a
5.9249
Å
Cell b
5.9249
Å
Cell c
12.2921
Å
α angle
90.04
°
β angle
90.04
°
γ angle
42.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al4Se5
Ac
2.00 · 18.2%
Al
4.00 · 36.4%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2900
eV/atom
Formation energy
-0.9070
eV/atom
Corrected total energy
-50.6291
eV
Raw total energy
-50.6291
eV

Electronic Structure

Indirect band gap
0.1537
eV
Direct band gap
0.2253
eV
DOS at Fermi level
0.2969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_667_spg2

Decomposition

AlSe Ac3AlSe6 Al

Computed at

2024-05-28 07:21:30.223425

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: agm012706282).

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 agm012706282
data_agm012706282
_cell_length_a     5.92492
_cell_length_b     5.92492
_cell_length_c     12.29208
_cell_angle_alpha  90.03699
_cell_angle_beta   90.03699
_cell_angle_gamma  42.05686
_cell_volume       289.05433
_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 0.57846 0.57846 0.76177 1.00000
  Ac2 Ac 0.42154 0.42154 0.23823 1.00000
  Al1 Al 0.61265 0.61265 0.45136 1.00000
  Al2 Al 0.83476 0.83476 0.97767 1.00000
  Al3 Al 0.38735 0.38735 0.54864 1.00000
  Al4 Al 0.16524 0.16524 0.02233 1.00000
  Se1 Se 0.13239 0.13239 0.22297 1.00000
  Se2 Se 0.86761 0.86761 0.77703 1.00000
  Se3 Se 0.15699 0.15699 0.58263 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.84301 0.84301 0.41737 1.00000
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