CsBaHg14
Alexandria ALEXAlex-ID: agm005758658 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_30_spg74
BaHg4 Cs5Hg19 Hg
2023-07-18 19:28:20.245910
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758658).
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 agm005758658
data_agm005758658
_cell_length_a 11.70136
_cell_length_b 11.32573
_cell_length_c 11.32569
_cell_angle_alpha 88.59844
_cell_angle_beta 58.89676
_cell_angle_gamma 58.89644
_cell_volume 1038.52320
_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 0.25000 0.39090 0.10910 1.00000
Cs2 Cs 0.75000 0.60910 0.89090 1.00000
Ba1 Ba 0.50000 0.00000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.62236 0.41588 0.33940 1.00000
Hg2 Hg 0.37764 0.58412 0.66060 1.00000
Hg3 Hg 0.12236 0.83940 0.91588 1.00000
Hg4 Hg 0.87764 0.16060 0.08412 1.00000
Hg5 Hg 0.10389 0.26045 0.53178 1.00000
Hg6 Hg 0.89611 0.73955 0.46822 1.00000
Hg7 Hg 0.60389 0.03178 0.76045 1.00000
Hg8 Hg 0.39611 0.96822 0.23955 1.00000
Hg9 Hg 0.10523 0.05558 0.73396 1.00000
Hg10 Hg 0.89477 0.94442 0.26604 1.00000
Hg11 Hg 0.60523 0.23396 0.55558 1.00000
Hg12 Hg 0.39477 0.76604 0.44442 1.00000
Hg13 Hg 0.80381 0.55964 0.23525 1.00000
Hg14 Hg 0.59871 0.44036 0.76475 1.00000
Hg15 Hg 0.30381 0.73525 0.05964 1.00000
Hg16 Hg 0.09871 0.26475 0.94036 1.00000
Hg17 Hg 0.19619 0.44036 0.76475 1.00000
Hg18 Hg 0.40129 0.55964 0.23525 1.00000
Hg19 Hg 0.69619 0.26475 0.94036 1.00000
Hg20 Hg 0.90129 0.73525 0.05964 1.00000
Hg21 Hg 0.38037 0.92523 0.83928 1.00000
Hg22 Hg 0.14488 0.07477 0.16072 1.00000
Hg23 Hg 0.88037 0.33928 0.42523 1.00000
Hg24 Hg 0.64488 0.66072 0.57477 1.00000
Hg25 Hg 0.61963 0.07477 0.16072 1.00000
Hg26 Hg 0.85512 0.92523 0.83928 1.00000
Hg27 Hg 0.11963 0.66072 0.57477 1.00000
Hg28 Hg 0.35512 0.33928 0.42523 1.00000
