IrSe2
Alexandria ALEXAlex-ID: agm002018048 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_1769_spg2
IrSe2
2021-11-13 05:38:45.600659
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018048).
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 agm002018048
data_agm002018048
_cell_length_a 3.77472
_cell_length_b 5.27705
_cell_length_c 6.49755
_cell_angle_alpha 77.52792
_cell_angle_beta 73.38805
_cell_angle_gamma 81.10782
_cell_volume 120.50078
_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
Ir1 Ir 0.11609 0.74621 0.62904 1.00000
Ir2 Ir 0.88391 0.25379 0.37096 1.00000
Se1 Se 0.50594 0.27250 0.10078 1.00000
Se2 Se 0.49406 0.72750 0.89922 1.00000
Se3 Se 0.74978 0.74297 0.36760 1.00000
Se4 Se 0.25022 0.25703 0.63240 1.00000
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