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AlSb2As

Alexandria ALEX

Alex-ID: agm002789366 · Space group: I-42d (#122)

Basic Information

Formula
AlSb2As
Alex-ID
agm002789366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
259.67
ų
Cell a
6.2993
Å
Cell b
6.2993
Å
Cell c
7.9161
Å
α angle
66.55
°
β angle
66.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSb2As
Sb
4.00 · 50.0%
As
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3968
eV/atom
Formation energy
0.1527
eV/atom
Corrected total energy
-32.0581
eV
Raw total energy
-32.0581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2086
eV
DOS at Fermi level
1.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Sb AlAs

Computed at

2016-03-19 04:54:16

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: agm002789366).

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 agm002789366
data_agm002789366
_cell_length_a     6.29925
_cell_length_b     6.29925
_cell_length_c     7.91607
_cell_angle_alpha  66.55444
_cell_angle_beta   66.55444
_cell_angle_gamma  90.00000
_cell_volume       259.66949
_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
  Sb1 Sb 0.60837 0.12500 0.25000 1.00000
  Sb2 Sb 0.14163 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.39163 0.75000 1.00000
  Sb4 Sb 0.87500 0.85837 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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