Navigation

HEAS Data Platform · Materials Science Database

AlSb3

Alexandria ALEX

Alex-ID: agm005491533 · Space group: Cmcm (#63)

Basic Information

Formula
AlSb3
Alex-ID
agm005491533
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.45
ų
Cell a
8.1977
Å
Cell b
8.1977
Å
Cell c
4.0802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSb3
Al
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2560
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-30.8341
eV
Raw total energy
-30.8341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.8549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1017_spg63

Decomposition

AlSb Sb

Computed at

2023-03-18 08:10:54.200805

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: agm005491533).

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 agm005491533
data_agm005491533
_cell_length_a     8.19773
_cell_length_b     8.19773
_cell_length_c     4.08017
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.93449
_cell_volume       244.45496
_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 0.43763 0.56237 0.25000 1.00000
  Al2 Al 0.56237 0.43763 0.75000 1.00000
  Sb1 Sb 0.91744 0.08256 0.75000 1.00000
  Sb2 Sb 0.08256 0.91744 0.25000 1.00000
  Sb3 Sb 0.94068 0.59577 0.75000 1.00000
  Sb4 Sb 0.05932 0.40423 0.25000 1.00000
  Sb5 Sb 0.40423 0.05932 0.75000 1.00000
  Sb6 Sb 0.59577 0.94068 0.25000 1.00000
Get direct link