BaAs2SeO8
Alexandria ALEXAlex-ID: agm004916670 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_327_spg155
Ba(AsO3)2 SeO2
2023-01-01 22:25:11.754591
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004916670).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm004916670
data_agm004916670
_cell_length_a 5.01345
_cell_length_b 5.01345
_cell_length_c 8.85343
_cell_angle_alpha 73.55255
_cell_angle_beta 73.55255
_cell_angle_gamma 60.00000
_cell_volume 182.12449
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
As1 As 0.75950 0.75950 0.72149 1.00000
As2 As 0.24050 0.24050 0.27851 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
O1 O 0.69172 0.69172 0.92483 1.00000
O2 O 0.30828 0.30828 0.07517 1.00000
O3 O 0.53701 0.24968 0.33773 1.00000
O4 O 0.75032 0.46299 0.66227 1.00000
O5 O 0.12442 0.75032 0.66227 1.00000
O6 O 0.24968 0.87558 0.33773 1.00000
O7 O 0.87558 0.53701 0.33773 1.00000
O8 O 0.46299 0.12442 0.66227 1.00000
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