Th3IrSe2
Alexandria ALEXAlex-ID: agm042645697 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Th4IrSe3 Th2IrSe
2024-12-29 23:46:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042645697).
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 agm042645697
data_agm042645697
_cell_length_a 13.99300
_cell_length_b 13.34099
_cell_length_c 7.38821
_cell_angle_alpha 79.25188
_cell_angle_beta 69.50100
_cell_angle_gamma 31.24712
_cell_volume 651.80440
_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
Th1 Th 0.66624 0.15693 0.85772 1.00000
Th2 Th 0.15693 0.66624 0.31911 1.00000
Th3 Th 0.58376 0.09307 0.39228 1.00000
Th4 Th 0.09307 0.58376 0.93089 1.00000
Th5 Th 0.47282 0.02718 0.02718 1.00000
Th6 Th 0.02718 0.47282 0.47282 1.00000
Th7 Th 0.93089 0.39228 0.09307 1.00000
Th8 Th 0.39228 0.93089 0.58376 1.00000
Th9 Th 0.31911 0.85772 0.15693 1.00000
Th10 Th 0.85772 0.31911 0.66624 1.00000
Th11 Th 0.77718 0.22282 0.22282 1.00000
Th12 Th 0.22282 0.77718 0.77718 1.00000
Ir1 Ir 0.91601 0.91601 0.08399 1.00000
Ir2 Ir 0.33399 0.33399 0.16601 1.00000
Ir3 Ir 0.16601 0.16601 0.33399 1.00000
Ir4 Ir 0.08399 0.08399 0.91601 1.00000
Se1 Se 0.99866 0.99866 0.50134 1.00000
Se2 Se 0.42212 0.42212 0.57788 1.00000
Se3 Se 0.82788 0.82788 0.67212 1.00000
Se4 Se 0.25134 0.25134 0.74866 1.00000
Se5 Se 0.74866 0.74866 0.25134 1.00000
Se6 Se 0.67212 0.67212 0.82788 1.00000
Se7 Se 0.57788 0.57788 0.42212 1.00000
Se8 Se 0.50134 0.50134 0.99866 1.00000
