AsHSe4
Alexandria ALEXAlex-ID: agm003753530 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1771_spg2
H2Se Se As2Se3
2023-03-28 19:05:40.587928
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003753530).
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 agm003753530
data_agm003753530
_cell_length_a 5.12764
_cell_length_b 5.07519
_cell_length_c 18.38101
_cell_angle_alpha 108.79630
_cell_angle_beta 105.34538
_cell_angle_gamma 89.75715
_cell_volume 434.96496
_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
As1 As 0.96289 0.34007 0.26689 1.00000
As2 As 0.03711 0.65993 0.73311 1.00000
H1 H 0.37572 0.69606 0.40112 1.00000
H2 H 0.62428 0.30394 0.59888 1.00000
Se1 Se 0.32137 0.02399 0.75451 1.00000
Se2 Se 0.02272 0.80565 0.02415 1.00000
Se3 Se 0.20326 0.47097 0.40618 1.00000
Se4 Se 0.47683 0.69432 0.97591 1.00000
Se5 Se 0.67863 0.97601 0.24549 1.00000
Se6 Se 0.79674 0.52903 0.59382 1.00000
Se7 Se 0.97728 0.19435 0.97585 1.00000
Se8 Se 0.52317 0.30568 0.02409 1.00000
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