KTlH6Ir
Alexandria ALEXAlex-ID: agm005098697 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
TlH3 K2H7Ir Ir Tl
2022-12-15 13:33:57.228253
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005098697).
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 agm005098697
data_agm005098697
_cell_length_a 5.33315
_cell_length_b 5.33392
_cell_length_c 5.54012
_cell_angle_alpha 90.02756
_cell_angle_beta 89.98492
_cell_angle_gamma 59.93564
_cell_volume 136.39499
_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
K1 K 0.00020 0.00015 0.99999 1.00000
Tl1 Tl 0.66642 0.66656 0.49997 1.00000
H1 H 0.13723 0.26053 0.31169 1.00000
H2 H 0.26041 0.13737 0.68824 1.00000
H3 H 0.60290 0.25988 0.68814 1.00000
H4 H 0.13679 0.60251 0.68869 1.00000
H5 H 0.25980 0.60284 0.31190 1.00000
H6 H 0.60259 0.13682 0.31128 1.00000
Ir1 Ir 0.33343 0.33339 0.50001 1.00000
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