CaTl2HgI6
Alexandria ALEXAlex-ID: agm004963201 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_596_spg1
HgI2 TlI CaI2
2022-07-21 18:51:40.147113
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004963201).
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 agm004963201
data_agm004963201
_cell_length_a 8.45063
_cell_length_b 8.44659
_cell_length_c 8.55607
_cell_angle_alpha 60.43519
_cell_angle_beta 60.36400
_cell_angle_gamma 59.93907
_cell_volume 434.23328
_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
Ca1 Ca 0.81905 0.81896 0.54275 1.00000
Tl1 Tl 0.52744 0.52767 0.41743 1.00000
Tl2 Tl 0.03239 0.03257 0.90303 1.00000
Hg1 Hg 0.31567 0.31494 0.05392 1.00000
I1 I 0.58681 0.17436 0.26252 1.00000
I2 I 0.17420 0.97631 0.26225 1.00000
I3 I 0.97651 0.58696 0.26178 1.00000
I4 I 0.47230 0.66641 0.77044 1.00000
I5 I 0.66628 0.09114 0.77074 1.00000
I6 I 0.09095 0.47227 0.77035 1.00000
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