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Al3Sb

Alexandria ALEX

Alex-ID: agm005491817 · Space group: Cmcm (#63)

Basic Information

Formula
Al3Sb
Alex-ID
agm005491817
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
160.32
ų
Cell a
6.0889
Å
Cell b
6.0889
Å
Cell c
4.8261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Sb
Al
6.00 · 75.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
0.1770
eV/atom
Corrected total energy
-29.3022
eV
Raw total energy
-29.3022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
3.2603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1713_spg63

Decomposition

AlSb Al

Computed at

2023-03-20 07:52:11.195324

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: agm005491817).

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 agm005491817
data_agm005491817
_cell_length_a     6.08893
_cell_length_b     6.08893
_cell_length_c     4.82612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.36029
_cell_volume       160.32406
_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 0.16520 0.83480 0.75000 1.00000
  Al2 Al 0.83480 0.16520 0.25000 1.00000
  Al3 Al 0.69294 0.85064 0.75000 1.00000
  Al4 Al 0.30706 0.14936 0.25000 1.00000
  Al5 Al 0.85064 0.69294 0.25000 1.00000
  Al6 Al 0.14936 0.30706 0.75000 1.00000
  Sb1 Sb 0.65944 0.34056 0.75000 1.00000
  Sb2 Sb 0.34056 0.65944 0.25000 1.00000
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