Tl3H7Ru2
Alexandria ALEXAlex-ID: agm006366361 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_1_spg139
Tl TlH3 Ru
2023-12-29 20:50:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006366361).
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 agm006366361
data_agm006366361
_cell_length_a 3.56500
_cell_length_b 3.56500
_cell_length_c 11.35655
_cell_angle_alpha 99.03035
_cell_angle_beta 99.03035
_cell_angle_gamma 90.00000
_cell_volume 140.73192
_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
Ru1 Ru 0.08064 0.08064 0.16128 1.00000
Ru2 Ru 0.91936 0.91936 0.83872 1.00000
Tl1 Tl 0.31716 0.31716 0.63433 1.00000
Tl2 Tl 0.68284 0.68284 0.36567 1.00000
Tl3 Tl 0.50000 0.50000 0.00000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.40550 0.90550 0.81099 1.00000
H3 H 0.90550 0.40550 0.81099 1.00000
H4 H 0.59450 0.09450 0.18901 1.00000
H5 H 0.09450 0.59450 0.18901 1.00000
H6 H 0.15575 0.15575 0.31150 1.00000
H7 H 0.84425 0.84425 0.68850 1.00000
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