ErTlH6
Alexandria ALEXAlex-ID: agm080414731 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1901_spg1
TlH3 ErH3
2025-06-26 19:48:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080414731).
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 agm080414731
data_agm080414731
_cell_length_a 3.65056
_cell_length_b 3.65056
_cell_length_c 8.31111
_cell_angle_alpha 78.64498
_cell_angle_beta 101.35502
_cell_angle_gamma 115.24800
_cell_volume 97.41787
_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
Er1 Er 0.54300 0.45700 0.62330 1.00000
Tl1 Tl 0.10376 0.89624 0.24452 1.00000
H1 H 0.48609 0.98129 0.84483 1.00000
H2 H 0.40133 0.12472 0.87343 1.00000
H3 H 0.01871 0.51391 0.84483 1.00000
H4 H 0.87528 0.59867 0.87343 1.00000
H5 H 0.18376 0.81624 0.55875 1.00000
H6 H 0.88837 0.11163 0.63389 1.00000
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