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AlAs

Alexandria ALEX

Alex-ID: agm005491563 · Space group: Pnma (#62)

Basic Information

Formula
AlAs
Alex-ID
agm005491563
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
166.61
ų
Cell a
3.6206
Å
Cell b
6.3410
Å
Cell c
7.2568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAs
Al
4.00 · 50.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3084
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-35.0188
eV
Raw total energy
-35.0188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
2.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1749_spg62

Decomposition

AlAs

Computed at

2023-03-18 07:59:27.746767

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: agm005491563).

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 agm005491563
data_agm005491563
_cell_length_a     3.62064
_cell_length_b     6.34099
_cell_length_c     7.25684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.60561
_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 0.75000 0.83504 0.14879 1.00000
  Al2 Al 0.25000 0.33504 0.35121 1.00000
  Al3 Al 0.75000 0.66496 0.64879 1.00000
  Al4 Al 0.25000 0.16496 0.85121 1.00000
  As1 As 0.75000 0.22874 0.11543 1.00000
  As2 As 0.25000 0.72874 0.38457 1.00000
  As3 As 0.75000 0.27126 0.61543 1.00000
  As4 As 0.25000 0.77126 0.88457 1.00000
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