AlTcH5
Alexandria ALEXAlex-ID: agm005779989 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_609_spg15
AlTcH4 H2
2023-07-10 00:44:45.281461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779989).
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 agm005779989
data_agm005779989
_cell_length_a 4.60099
_cell_length_b 4.60099
_cell_length_c 6.20242
_cell_angle_alpha 70.12200
_cell_angle_beta 70.12201
_cell_angle_gamma 98.87857
_cell_volume 110.57774
_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 0.06382 0.43618 0.25000 1.00000
Al2 Al 0.93618 0.56382 0.75000 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Tc2 Tc 0.50000 0.50000 0.50000 1.00000
H1 H 0.20354 0.15385 0.14696 1.00000
H2 H 0.30576 0.79582 0.49314 1.00000
H3 H 0.65385 0.70354 0.64696 1.00000
H4 H 0.60987 0.89013 0.25000 1.00000
H5 H 0.70418 0.19424 0.00686 1.00000
H6 H 0.29582 0.80576 0.99314 1.00000
H7 H 0.39013 0.10987 0.75000 1.00000
H8 H 0.34615 0.29646 0.35304 1.00000
H9 H 0.69424 0.20418 0.50686 1.00000
H10 H 0.79646 0.84615 0.85304 1.00000
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