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AlAs(HO3)2

Alexandria ALEX

Alex-ID: agm007756592 · Space group: P1 (#1)

Basic Information

Formula
AlAs(HO3)2
Alex-ID
agm007756592
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.59
ų
Cell a
4.6939
Å
Cell b
4.6483
Å
Cell c
4.9855
Å
α angle
67.49
°
β angle
62.24
°
γ angle
62.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAs(HO3)2
Al
1.00 · 10.0%
As
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2659
eV/atom
Formation energy
-1.6156
eV/atom
Corrected total energy
-60.7801
eV
Raw total energy
-56.5664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2556
eV
DOS at Fermi level
0.9121
Total magnetisation
2.0060
μB

Additional Information

Prototype ID

ABC2D6_378_spg139

Decomposition

AlAsO4 O2 H2O

Computed at

2024-02-08 04:34:11

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: agm007756592).

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 agm007756592
data_agm007756592
_cell_length_a     4.69385
_cell_length_b     4.64834
_cell_length_c     4.98553
_cell_angle_alpha  67.48821
_cell_angle_beta   62.24329
_cell_angle_gamma  62.78715
_cell_volume       83.58711
_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 0.99735 0.00631 0.01955 1.00000
  As1 As 0.51948 0.47927 0.51342 1.00000
  H1 H 0.62566 0.78743 0.74338 1.00000
  H2 H 0.31522 0.06967 0.29466 1.00000
  O1 O 0.58153 0.24389 0.27039 1.00000
  O2 O 0.42285 0.74439 0.77341 1.00000
  O3 O 0.12717 0.39265 0.79842 1.00000
  O4 O 0.77441 0.10918 0.73324 1.00000
  O5 O 0.23520 0.89332 0.31000 1.00000
  O6 O 0.88907 0.61084 0.24100 1.00000
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