As4Se
Alexandria ALEXAlex-ID: agm005413078 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_42_spg12
As2Se3 As
2023-03-17 10:02:03.666874
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005413078).
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 agm005413078
data_agm005413078
_cell_length_a 5.53213
_cell_length_b 5.53213
_cell_length_c 5.53213
_cell_angle_alpha 125.78366
_cell_angle_beta 125.78366
_cell_angle_gamma 80.24400
_cell_volume 107.52707
_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 0.75000 0.25000 0.50000 1.00000
As2 As 0.25000 0.75000 0.50000 1.00000
As3 As 0.65116 0.65116 0.00000 1.00000
As4 As 0.34884 0.34884 0.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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