TlH12Ir5
Alexandria ALEXAlex-ID: agm006536069 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C12_275_spg2
TlH6Ir H2 Ir
2024-02-26 10:35:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006536069).
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 agm006536069
data_agm006536069
_cell_length_a 5.44602
_cell_length_b 5.29634
_cell_length_c 7.29365
_cell_angle_alpha 91.67565
_cell_angle_beta 101.00023
_cell_angle_gamma 90.23425
_cell_volume 206.41405
_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 0.50000 0.00000 1.00000
H1 H 0.10742 0.21126 0.42418 1.00000
H2 H 0.89258 0.78874 0.57582 1.00000
H3 H 0.79419 0.15786 0.12743 1.00000
H4 H 0.20581 0.84214 0.87257 1.00000
H5 H 0.55505 0.85222 0.23469 1.00000
H6 H 0.44495 0.14778 0.76531 1.00000
H7 H 0.59917 0.20548 0.41727 1.00000
H8 H 0.40083 0.79452 0.58273 1.00000
H9 H 0.04746 0.81345 0.20888 1.00000
H10 H 0.95254 0.18655 0.79112 1.00000
H11 H 0.74699 0.82361 0.86330 1.00000
H12 H 0.25301 0.17639 0.13670 1.00000
Ir1 Ir 0.32940 0.01027 0.34112 1.00000
Ir2 Ir 0.67060 0.98973 0.65888 1.00000
Ir3 Ir 0.16387 0.99488 0.66308 1.00000
Ir4 Ir 0.83613 0.00512 0.33692 1.00000
Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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