CsBa2Hg2Bi3
Alexandria ALEXAlex-ID: agm019740331 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_26_spg62
CsHgBi BaHgBi Cs4HgBi2 Ba2Bi3
2024-11-11 02:14:05.298031
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019740331).
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 agm019740331
data_agm019740331
_cell_length_a 5.15239
_cell_length_b 14.50467
_cell_length_c 17.76001
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1327.27208
_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
Cs1 Cs 0.75000 0.87628 0.46907 1.00000
Cs2 Cs 0.75000 0.37628 0.03093 1.00000
Cs3 Cs 0.25000 0.12372 0.53093 1.00000
Cs4 Cs 0.25000 0.62372 0.96907 1.00000
Ba1 Ba 0.75000 0.58496 0.59603 1.00000
Ba2 Ba 0.75000 0.08496 0.90397 1.00000
Ba3 Ba 0.25000 0.41504 0.40397 1.00000
Ba4 Ba 0.25000 0.91504 0.09603 1.00000
Ba5 Ba 0.75000 0.81632 0.74948 1.00000
Ba6 Ba 0.75000 0.31632 0.75052 1.00000
Ba7 Ba 0.25000 0.18368 0.25052 1.00000
Ba8 Ba 0.25000 0.68368 0.24948 1.00000
Hg1 Hg 0.75000 0.83752 0.96359 1.00000
Hg2 Hg 0.75000 0.33752 0.53641 1.00000
Hg3 Hg 0.25000 0.16248 0.03641 1.00000
Hg4 Hg 0.25000 0.66248 0.46359 1.00000
Hg5 Hg 0.75000 0.88274 0.23893 1.00000
Hg6 Hg 0.75000 0.38274 0.26107 1.00000
Hg7 Hg 0.25000 0.11726 0.76107 1.00000
Hg8 Hg 0.25000 0.61726 0.73893 1.00000
Bi1 Bi 0.75000 0.59987 0.38572 1.00000
Bi2 Bi 0.75000 0.09987 0.11428 1.00000
Bi3 Bi 0.25000 0.40013 0.61428 1.00000
Bi4 Bi 0.25000 0.90013 0.88572 1.00000
Bi5 Bi 0.75000 0.56005 0.80796 1.00000
Bi6 Bi 0.75000 0.06005 0.69204 1.00000
Bi7 Bi 0.25000 0.43995 0.19204 1.00000
Bi8 Bi 0.25000 0.93995 0.30796 1.00000
Bi9 Bi 0.75000 0.23538 0.38845 1.00000
Bi10 Bi 0.75000 0.73538 0.11155 1.00000
Bi11 Bi 0.25000 0.76462 0.61155 1.00000
Bi12 Bi 0.25000 0.26462 0.88845 1.00000
