Th6BiIr2Se3
Alexandria ALEXAlex-ID: agm004605341 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_214_spg12
Th4IrSe3 Th2IrSe Th5Bi3Ir Th3Bi4
2022-06-29 06:26:08.874791
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004605341).
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 agm004605341
data_agm004605341
_cell_length_a 4.19240
_cell_length_b 8.88400
_cell_length_c 9.60972
_cell_angle_alpha 102.65474
_cell_angle_beta 102.59942
_cell_angle_gamma 90.00000
_cell_volume 340.38344
_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 0.32431 0.88569 0.64862 1.00000
Th2 Th 0.67371 0.56046 0.34743 1.00000
Th3 Th 0.67569 0.11431 0.35138 1.00000
Th4 Th 0.01157 0.27375 0.02313 1.00000
Th5 Th 0.98843 0.72625 0.97687 1.00000
Th6 Th 0.32629 0.43954 0.65257 1.00000
Bi1 Bi 0.50000 0.00000 0.00000 1.00000
Ir1 Ir 0.83035 0.66685 0.66069 1.00000
Ir2 Ir 0.16965 0.33315 0.33931 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.84268 0.16896 0.68536 1.00000
Se3 Se 0.15732 0.83104 0.31464 1.00000
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