TlCu2H7Au
Alexandria ALEXAlex-ID: agm006772087 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_26_spg119
CuH4 Cu2Au5 TlH3 Cu
2025-06-11 21:12:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006772087).
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 agm006772087
data_agm006772087
_cell_length_a 3.67089
_cell_length_b 3.67089
_cell_length_c 8.43995
_cell_angle_alpha 77.46914
_cell_angle_beta 102.53086
_cell_angle_gamma 89.99186
_cell_volume 108.24496
_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 0.49857 0.49857 0.00000 1.00000
Cu1 Cu 0.11425 0.88476 0.23016 1.00000
Cu2 Cu 0.88476 0.11425 0.76984 1.00000
H1 H 0.36132 0.13944 0.72101 1.00000
H2 H 0.00021 0.00021 0.00000 1.00000
H3 H 0.13944 0.36132 0.27899 1.00000
H4 H 0.24276 0.75937 0.48315 1.00000
H5 H 0.88649 0.61483 0.77343 1.00000
H6 H 0.75937 0.24276 0.51685 1.00000
H7 H 0.61483 0.88649 0.22657 1.00000
Au1 Au 0.25115 0.25115 0.50000 1.00000
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