AlTc2H7
Alexandria ALEXAlex-ID: agm006207367 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_803_spg8
AlTcH4 Tc4H3 H2
2023-12-15 18:15:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006207367).
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 agm006207367
data_agm006207367
_cell_length_a 4.58162
_cell_length_b 4.76949
_cell_length_c 5.61823
_cell_angle_alpha 131.37153
_cell_angle_beta 52.93525
_cell_angle_gamma 116.81348
_cell_volume 73.23086
_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
H1 H 0.18882 0.74719 0.33363 1.00000
H2 H 0.71783 0.72978 0.71441 1.00000
H3 H 0.14875 0.71217 0.76077 1.00000
H4 H 0.99196 0.21225 0.24882 1.00000
H5 H 0.63717 0.81219 0.44496 1.00000
H6 H 0.44751 0.24138 0.33284 1.00000
H7 H 0.81862 0.34444 0.77599 1.00000
Tc1 Tc 0.45331 0.06701 0.90816 1.00000
Tc2 Tc 0.63865 0.85096 0.13815 1.00000
Al1 Al 0.18976 0.34000 0.81043 1.00000
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