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AlAs3

Alexandria ALEX

Alex-ID: agm005492057 · Space group: Cmcm (#63)

Basic Information

Formula
AlAs3
Alex-ID
agm005492057
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
164.15
ų
Cell a
5.5593
Å
Cell b
5.5593
Å
Cell c
5.3186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAs3
Al
2.00 · 25.0%
As
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.0995
eV/atom
Corrected total energy
-36.1846
eV
Raw total energy
-36.1846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0867
eV
DOS at Fermi level
1.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_156_spg166

Decomposition

AlAs As

Computed at

2023-03-18 07:58:29.111024

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: agm005492057).

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 agm005492057
data_agm005492057
_cell_length_a     5.55926
_cell_length_b     5.55926
_cell_length_c     5.31856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.95140
_cell_volume       164.15386
_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 0.76981 0.23019 0.75000 1.00000
  Al2 Al 0.23019 0.76981 0.25000 1.00000
  As1 As 0.28091 0.71909 0.75000 1.00000
  As2 As 0.71909 0.28091 0.25000 1.00000
  As3 As 0.72660 0.76129 0.75000 1.00000
  As4 As 0.27340 0.23871 0.25000 1.00000
  As5 As 0.76129 0.72660 0.25000 1.00000
  As6 As 0.23871 0.27340 0.75000 1.00000
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