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AlAs

Alexandria ALEX

Alex-ID: agm004469060 · Space group: Pm-3n (#223)

Basic Information

Formula
AlAs
Alex-ID
agm004469060
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
350.49
ų
Cell a
7.0506
Å
Cell b
7.0506
Å
Cell c
7.0506
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAs
Al
6.00 · 50.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-54.3486
eV
Raw total energy
-54.3486
eV

Electronic Structure

Indirect band gap
1.2990
eV
Direct band gap
1.3707
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

AlAs

Computed at

2022-05-29 10:41:29.349478

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: agm004469060).

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 agm004469060
data_agm004469060
_cell_length_a     7.05057
_cell_length_b     7.05057
_cell_length_c     7.05057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.48711
_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 0.25000 0.00000 0.50000 1.00000
  Al2 Al 0.75000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.25000 1.00000
  Al4 Al 0.00000 0.50000 0.75000 1.00000
  Al5 Al 0.50000 0.25000 0.00000 1.00000
  Al6 Al 0.50000 0.75000 0.00000 1.00000
  As1 As 0.25000 0.50000 0.00000 1.00000
  As2 As 0.75000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.25000 1.00000
  As4 As 0.50000 0.00000 0.75000 1.00000
  As5 As 0.00000 0.25000 0.50000 1.00000
  As6 As 0.00000 0.75000 0.50000 1.00000
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