AlAs(HO3)2
Alexandria ALEXAlex-ID: agm007756592 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_378_spg139
AlAsO4 O2 H2O
2024-02-08 04:34:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007756592).
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
@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
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# 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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