BaIrSe
Alexandria ALEXAlex-ID: agm002018435 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1250_spg6
Ir BaSe
2021-11-13 05:54:31.592907
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018435).
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 agm002018435
data_agm002018435
_cell_length_a 4.98149
_cell_length_b 4.29483
_cell_length_c 8.80933
_cell_angle_alpha 90.00000
_cell_angle_beta 106.30312
_cell_angle_gamma 90.00000
_cell_volume 180.89448
_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
Ba1 Ba 0.84031 0.50000 0.85587 1.00000
Ba2 Ba 0.09584 0.50000 0.37257 1.00000
Ir1 Ir 0.47074 0.50000 0.12007 1.00000
Ir2 Ir 0.39520 0.00000 0.96680 1.00000
Se1 Se 0.25712 0.00000 0.68453 1.00000
Se2 Se 0.55328 0.00000 0.28731 1.00000
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