WSe2I
Alexandria ALEXAlex-ID: agm002018076 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_725_spg1
WSe2 I
2021-11-13 05:38:46.632168
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018076).
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 agm002018076
data_agm002018076
_cell_length_a 6.42285
_cell_length_b 6.43093
_cell_length_c 7.47050
_cell_angle_alpha 66.76588
_cell_angle_beta 89.57428
_cell_angle_gamma 61.52830
_cell_volume 242.93775
_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
W1 W 0.82476 0.20987 0.18162 1.00000
W2 W 0.56455 0.95066 0.18175 1.00000
Se1 Se 0.13099 0.06559 0.00538 1.00000
Se2 Se 0.44901 0.39987 0.94729 1.00000
Se3 Se 0.88131 0.80737 0.45541 1.00000
Se4 Se 0.76509 0.69901 0.00641 1.00000
I1 I 0.59683 0.44747 0.43753 1.00000
I2 I 0.24610 0.09870 0.43636 1.00000
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