TlGaH5
Alexandria ALEXAlex-ID: agm006609751 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_254_spg15
GaH6 Ga TlH3
2024-08-14 02:18:47.295096
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006609751).
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 agm006609751
data_agm006609751
_cell_length_a 5.32536
_cell_length_b 5.32536
_cell_length_c 8.73499
_cell_angle_alpha 64.42428
_cell_angle_beta 64.42428
_cell_angle_gamma 72.18148
_cell_volume 199.36196
_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 0.45878 0.54162 0.24760 1.00000
Tl2 Tl 0.54162 0.45878 0.74760 1.00000
Ga1 Ga 0.96278 0.03651 0.04935 1.00000
Ga2 Ga 0.03651 0.96278 0.54935 1.00000
H1 H 0.78996 0.77490 0.10426 1.00000
H2 H 0.25139 0.73114 0.43673 1.00000
H3 H 0.77490 0.78996 0.60426 1.00000
H4 H 0.85610 0.13758 0.21817 1.00000
H5 H 0.24608 0.77354 0.06902 1.00000
H6 H 0.73114 0.25139 0.93673 1.00000
H7 H 0.13758 0.85610 0.71817 1.00000
H8 H 0.23531 0.20438 0.37486 1.00000
H9 H 0.77354 0.24608 0.56902 1.00000
H10 H 0.20438 0.23531 0.87486 1.00000
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