Ba4TlHg
Alexandria ALEXAlex-ID: agm005809643 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_506_spg123
Ba4TlHg
2023-08-04 23:49:50.627426
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809643).
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 agm005809643
data_agm005809643
_cell_length_a 4.28963
_cell_length_b 4.28963
_cell_length_c 15.39992
_cell_angle_alpha 89.97920
_cell_angle_beta 89.97921
_cell_angle_gamma 89.99437
_cell_volume 283.37264
_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
Ba1 Ba 0.49947 0.49947 0.87126 1.00000
Ba2 Ba 0.50053 0.50053 0.12874 1.00000
Ba3 Ba 0.99992 0.99992 0.63324 1.00000
Ba4 Ba 0.00008 0.00008 0.36676 1.00000
Tl1 Tl 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
