BeTlH
Alexandria ALEXAlex-ID: agm071102140 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_13975_spg212
Be Tl BeH2
2024-10-14 17:56:33.377248
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071102140).
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 agm071102140
data_agm071102140
_cell_length_a 8.25084
_cell_length_b 8.25084
_cell_length_c 8.25084
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 561.68641
_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
Be1 Be 0.12500 0.47641 0.77359 1.00000
Be2 Be 0.37500 0.52359 0.27359 1.00000
Be3 Be 0.87500 0.97641 0.72641 1.00000
Be4 Be 0.62500 0.02359 0.22641 1.00000
Be5 Be 0.77359 0.12500 0.47641 1.00000
Be6 Be 0.27359 0.37500 0.52359 1.00000
Be7 Be 0.72641 0.87500 0.97641 1.00000
Be8 Be 0.22641 0.62500 0.02359 1.00000
Be9 Be 0.47641 0.77359 0.12500 1.00000
Be10 Be 0.52359 0.27359 0.37500 1.00000
Be11 Be 0.97641 0.72641 0.87500 1.00000
Be12 Be 0.02359 0.22641 0.62500 1.00000
Tl1 Tl 0.12500 0.69016 0.55984 1.00000
Tl2 Tl 0.37500 0.30984 0.05984 1.00000
Tl3 Tl 0.87500 0.19016 0.94016 1.00000
Tl4 Tl 0.62500 0.80984 0.44016 1.00000
Tl5 Tl 0.55984 0.12500 0.69016 1.00000
Tl6 Tl 0.05984 0.37500 0.30984 1.00000
Tl7 Tl 0.94016 0.87500 0.19016 1.00000
Tl8 Tl 0.44016 0.62500 0.80984 1.00000
Tl9 Tl 0.69016 0.55984 0.12500 1.00000
Tl10 Tl 0.30984 0.05984 0.37500 1.00000
Tl11 Tl 0.19016 0.94016 0.87500 1.00000
Tl12 Tl 0.80984 0.44016 0.62500 1.00000
H1 H 0.12500 0.00595 0.24405 1.00000
H2 H 0.37500 0.99405 0.74405 1.00000
H3 H 0.87500 0.50595 0.25595 1.00000
H4 H 0.62500 0.49405 0.75595 1.00000
H5 H 0.24405 0.12500 0.00595 1.00000
H6 H 0.74405 0.37500 0.99405 1.00000
H7 H 0.25595 0.87500 0.50595 1.00000
H8 H 0.75595 0.62500 0.49405 1.00000
H9 H 0.00595 0.24405 0.12500 1.00000
H10 H 0.99405 0.74405 0.37500 1.00000
H11 H 0.50595 0.25595 0.87500 1.00000
H12 H 0.49405 0.75595 0.62500 1.00000
