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Al5(SbSe)3

Alexandria ALEX

Alex-ID: agm005686988 · Space group: Pmm2 (#25)

Basic Information

Formula
Al5(SbSe)3
Alex-ID
agm005686988
Elements
3
Sites
11
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
322.25
ų
Cell a
4.2033
Å
Cell b
6.0949
Å
Cell c
12.5785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(SbSe)3
Al
5.00 · 45.5%
Sb
3.00 · 27.3%
Se
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4362
eV/atom
Corrected total energy
-46.3648
eV
Raw total energy
-46.3648
eV

Electronic Structure

Indirect band gap
0.7523
eV
Direct band gap
0.7523
eV
DOS at Fermi level
-0.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_11_spg25

Decomposition

AlSb Al2Se3

Computed at

2023-06-22 20:37:33.538692

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: agm005686988).

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 agm005686988
data_agm005686988
_cell_length_a     4.20334
_cell_length_b     6.09489
_cell_length_c     12.57851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.24717
_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
  Al1 Al 0.00000 0.97973 0.15193 1.00000
  Al2 Al 0.00000 0.97973 0.84807 1.00000
  Al3 Al 0.00000 0.02684 0.50000 1.00000
  Al4 Al 0.50000 0.52318 0.68021 1.00000
  Al5 Al 0.50000 0.52318 0.31979 1.00000
  Sb1 Sb 0.00000 0.25757 0.68158 1.00000
  Sb2 Sb 0.50000 0.76034 0.50000 1.00000
  Sb3 Sb 0.00000 0.25757 0.31842 1.00000
  Se1 Se 0.50000 0.74480 0.15726 1.00000
  Se2 Se 0.00000 0.20227 0.00000 1.00000
  Se3 Se 0.50000 0.74480 0.84274 1.00000
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