AlTlH4
Alexandria ALEXAlex-ID: agm007358475 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_115_spg15
TlH3 Tl AlH3
2024-02-08 08:41:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007358475).
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 agm007358475
data_agm007358475
_cell_length_a 6.33423
_cell_length_b 6.33423
_cell_length_c 5.35614
_cell_angle_alpha 78.01743
_cell_angle_beta 78.01743
_cell_angle_gamma 117.77953
_cell_volume 174.10893
_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
Al1 Al 0.99985 0.00015 0.25000 1.00000
Al2 Al 0.00015 0.99985 0.75000 1.00000
Tl1 Tl 0.64066 0.35934 0.75000 1.00000
Tl2 Tl 0.35934 0.64066 0.25000 1.00000
H1 H 0.71418 0.71716 0.89015 1.00000
H2 H 0.89389 0.11062 0.49770 1.00000
H3 H 0.28284 0.28582 0.60985 1.00000
H4 H 0.88938 0.10611 0.00230 1.00000
H5 H 0.11062 0.89389 0.99770 1.00000
H6 H 0.71716 0.71418 0.39015 1.00000
H7 H 0.10611 0.88938 0.50230 1.00000
H8 H 0.28582 0.28284 0.10985 1.00000
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