TlH8Ir3
Alexandria ALEXAlex-ID: agm007199757 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_753_spg2
TlH6Ir H2 Ir
2025-05-28 03:47:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007199757).
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 agm007199757
data_agm007199757
_cell_length_a 4.84864
_cell_length_b 4.75494
_cell_length_c 5.79779
_cell_angle_alpha 88.93785
_cell_angle_beta 100.93329
_cell_angle_gamma 97.25184
_cell_volume 130.18989
_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
Tl1 Tl 0.50000 0.00000 0.50000 1.00000
H1 H 0.33226 0.46979 0.66514 1.00000
H2 H 0.09022 0.82272 0.75749 1.00000
H3 H 0.66774 0.53021 0.33486 1.00000
H4 H 0.64005 0.78891 0.98127 1.00000
H5 H 0.35995 0.21109 0.01873 1.00000
H6 H 0.93376 0.31537 0.79187 1.00000
H7 H 0.06624 0.68463 0.20813 1.00000
H8 H 0.90978 0.17728 0.24251 1.00000
Ir1 Ir 0.23225 0.53379 0.90369 1.00000
Ir2 Ir 0.76775 0.46621 0.09631 1.00000
Ir3 Ir 0.00000 0.00000 0.00000 1.00000
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