TlGaH2
Alexandria ALEXAlex-ID: agm074420728 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_93_spg152
Tl Ga TlH3
2025-05-27 15:29:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm074420728).
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 agm074420728
data_agm074420728
_cell_length_a 5.86402
_cell_length_b 6.85808
_cell_length_c 6.63669
_cell_angle_alpha 55.90684
_cell_angle_beta 87.11040
_cell_angle_gamma 99.65492
_cell_volume 214.46036
_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 0.01749 0.52364 0.39379 1.00000
Tl2 Tl 0.44781 0.34542 0.14555 1.00000
Tl3 Tl 0.83233 0.87458 0.64633 1.00000
Ga1 Ga 0.95814 0.21387 0.06145 1.00000
Ga2 Ga 0.34185 0.02036 0.83983 1.00000
Ga3 Ga 0.58152 0.89546 0.17269 1.00000
H1 H 0.14518 0.16337 0.86753 1.00000
H2 H 0.47149 0.21495 0.55372 1.00000
H3 H 0.66195 0.65154 0.23978 1.00000
H4 H 0.95821 0.48262 0.80370 1.00000
H5 H 0.16513 0.80556 0.84753 1.00000
H6 H 0.41891 0.80863 0.42811 1.00000
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