As3Se4
Alexandria ALEXAlex-ID: agm002136151 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4_2_spg166
As2Se3 As
2018-05-27 01:18:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002136151).
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 agm002136151
data_agm002136151
_cell_length_a 3.92880
_cell_length_b 3.94109
_cell_length_c 13.22307
_cell_angle_alpha 80.16381
_cell_angle_beta 81.45661
_cell_angle_gamma 60.10313
_cell_volume 174.40436
_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 0.00000 0.00000 0.00000 1.00000
As2 As 0.39097 0.48004 0.73801 1.00000
As3 As 0.60903 0.51996 0.26199 1.00000
Se1 Se 0.11808 0.12867 0.63517 1.00000
Se2 Se 0.88192 0.87133 0.36483 1.00000
Se3 Se 0.29242 0.29516 0.12000 1.00000
Se4 Se 0.70758 0.70484 0.88000 1.00000
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