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AlGa3Sb4

Alexandria ALEX

Alex-ID: agm014690621 · Space group: I-42m (#121)

Basic Information

Formula
AlGa3Sb4
Alex-ID
agm014690621
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
240.26
ų
Cell a
7.6139
Å
Cell b
7.6139
Å
Cell c
7.6139
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa3Sb4
Al
1.00 · 12.5%
Ga
3.00 · 37.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.1623
eV/atom
Corrected total energy
-30.6215
eV
Raw total energy
-30.6215
eV

Electronic Structure

Indirect band gap
0.1261
eV
Direct band gap
0.1261
eV
DOS at Fermi level
0.2887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1223_spg121

Decomposition

GaSb AlSb

Computed at

2025-01-14 06:16:51

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: agm014690621).

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 agm014690621
data_agm014690621
_cell_length_a     7.61392
_cell_length_b     7.61392
_cell_length_c     7.61392
_cell_angle_alpha  131.81089
_cell_angle_beta   131.81089
_cell_angle_gamma  70.52787
_cell_volume       240.25956
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Ga3 Ga 0.75000 0.25000 0.50000 1.00000
  Sb1 Sb 0.87558 0.37465 0.00000 1.00000
  Sb2 Sb 0.37465 0.87558 0.00000 1.00000
  Sb3 Sb 0.62535 0.62535 0.50093 1.00000
  Sb4 Sb 0.12442 0.12442 0.49907 1.00000
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