KZr4Cl11
Alexandria ALEXAlex-ID: agm022425894 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C11_13_spg51
ZrCl3 K2ZrCl6 ZrCl2
2024-12-10 17:26:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022425894).
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 agm022425894
data_agm022425894
_cell_length_a 7.08795
_cell_length_b 7.13246
_cell_length_c 17.47145
_cell_angle_alpha 90.00000
_cell_angle_beta 90.19813
_cell_angle_gamma 90.00000
_cell_volume 883.25620
_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
K1 K 0.38426 0.50000 0.75069 1.00000
K2 K 0.61453 0.50000 0.24943 1.00000
Zr1 Zr 0.87954 0.00000 0.35090 1.00000
Zr2 Zr 0.99988 0.78169 0.00011 1.00000
Zr3 Zr 0.99988 0.21831 0.00011 1.00000
Zr4 Zr 0.87946 0.00000 0.14890 1.00000
Zr5 Zr 0.12001 0.00000 0.64923 1.00000
Zr6 Zr 0.99990 0.21834 0.50006 1.00000
Zr7 Zr 0.99990 0.78166 0.50006 1.00000
Zr8 Zr 0.12005 0.00000 0.85126 1.00000
Cl1 Cl 0.14855 0.50000 0.07831 1.00000
Cl2 Cl 0.69776 0.25436 0.08384 1.00000
Cl3 Cl 0.01459 0.76054 0.25010 1.00000
Cl4 Cl 0.78967 0.00000 0.91437 1.00000
Cl5 Cl 0.21001 0.00000 0.08585 1.00000
Cl6 Cl 0.85136 0.50000 0.92183 1.00000
Cl7 Cl 0.98482 0.76062 0.75010 1.00000
Cl8 Cl 0.78963 0.00000 0.58520 1.00000
Cl9 Cl 0.69776 0.74564 0.08384 1.00000
Cl10 Cl 0.59810 0.00000 0.24952 1.00000
Cl11 Cl 0.21006 0.00000 0.41488 1.00000
Cl12 Cl 0.40136 0.00000 0.75060 1.00000
Cl13 Cl 0.98482 0.23938 0.75010 1.00000
Cl14 Cl 0.69783 0.74566 0.41542 1.00000
Cl15 Cl 0.30191 0.74576 0.58476 1.00000
Cl16 Cl 0.30190 0.25422 0.91627 1.00000
Cl17 Cl 0.30190 0.74578 0.91627 1.00000
Cl18 Cl 0.69783 0.25434 0.41542 1.00000
Cl19 Cl 0.14858 0.50000 0.42231 1.00000
Cl20 Cl 0.30191 0.25424 0.58476 1.00000
Cl21 Cl 0.01459 0.23946 0.25010 1.00000
Cl22 Cl 0.85136 0.50000 0.57783 1.00000
