ThH4IrAu2
Alexandria ALEXAlex-ID: agm007553207 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_467_spg10
Th(HIr)3 Th14Au51 ThH6Ir Au
2024-03-05 10:58:54.450273
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007553207).
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 agm007553207
data_agm007553207
_cell_length_a 4.38042
_cell_length_b 4.37082
_cell_length_c 6.79013
_cell_angle_alpha 95.78758
_cell_angle_beta 124.94640
_cell_angle_gamma 85.51098
_cell_volume 105.98610
_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
Th1 Th 0.82921 0.41217 0.23511 1.00000
H1 H 0.21170 0.22576 0.07640 1.00000
H2 H 0.79609 0.94877 0.39528 1.00000
H3 H 0.44668 0.59948 0.39389 1.00000
H4 H 0.86309 0.87545 0.07485 1.00000
Ir1 Ir 0.32943 0.91244 0.23510 1.00000
Au1 Au 0.13932 0.66130 0.77539 1.00000
Au2 Au 0.52347 0.16753 0.69484 1.00000
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