TlGa7H12
Alexandria ALEXAlex-ID: agm007352379 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_439_spg1
GaH6 Ga TlH3
2025-04-29 08:19:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007352379).
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 agm007352379
data_agm007352379
_cell_length_a 4.51098
_cell_length_b 7.01133
_cell_length_c 9.57024
_cell_angle_alpha 71.06840
_cell_angle_beta 91.60193
_cell_angle_gamma 89.31410
_cell_volume 286.13093
_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 0.89608 0.04091 0.92892 1.00000
Ga1 Ga 0.37805 0.16570 0.68014 1.00000
Ga2 Ga 0.60961 0.05095 0.44078 1.00000
Ga3 Ga 0.85853 0.73516 0.35224 1.00000
Ga4 Ga 0.37016 0.56654 0.54049 1.00000
Ga5 Ga 0.86866 0.33317 0.51995 1.00000
Ga6 Ga 0.12567 0.90061 0.55693 1.00000
Ga7 Ga 0.35130 0.89591 0.23471 1.00000
H1 H 0.79156 0.63481 0.10257 1.00000
H2 H 0.30296 0.48773 0.22082 1.00000
H3 H 0.81030 0.61033 0.03192 1.00000
H4 H 0.34591 0.38277 0.22117 1.00000
H5 H 0.85915 0.21169 0.16954 1.00000
H6 H 0.89297 0.31128 0.11209 1.00000
H7 H 0.31856 0.69311 0.95180 1.00000
H8 H 0.30855 0.73237 0.86828 1.00000
H9 H 0.88864 0.55631 0.78424 1.00000
H10 H 0.37538 0.30286 0.00583 1.00000
H11 H 0.79013 0.50980 0.84866 1.00000
H12 H 0.35782 0.37797 0.92891 1.00000
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