KCr(CuCl3)2
Alexandria ALEXAlex-ID: agm004979673 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_424_spg15
K3Cr2Cl9 CrCl3 Cu3Cl4 Cu
2022-07-22 08:06:55.794465
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004979673).
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 agm004979673
data_agm004979673
_cell_length_a 7.76134
_cell_length_b 8.89321
_cell_length_c 8.89321
_cell_angle_alpha 81.70408
_cell_angle_beta 71.54397
_cell_angle_gamma 71.54397
_cell_volume 551.65659
_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 0.25000 0.84283 0.15717 1.00000
K2 K 0.75000 0.15717 0.84283 1.00000
Cr1 Cr 0.25000 0.20787 0.79213 1.00000
Cr2 Cr 0.75000 0.79213 0.20787 1.00000
Cu1 Cu 0.30129 0.73621 0.64494 1.00000
Cu2 Cu 0.19871 0.35506 0.26379 1.00000
Cu3 Cu 0.69871 0.26379 0.35506 1.00000
Cu4 Cu 0.80129 0.64494 0.73621 1.00000
Cl1 Cl 0.18401 0.97516 0.80001 1.00000
Cl2 Cl 0.31599 0.19999 0.02484 1.00000
Cl3 Cl 0.81599 0.02484 0.19999 1.00000
Cl4 Cl 0.68401 0.80001 0.97516 1.00000
Cl5 Cl 0.46103 0.85072 0.39216 1.00000
Cl6 Cl 0.03897 0.60784 0.14928 1.00000
Cl7 Cl 0.53897 0.14928 0.60784 1.00000
Cl8 Cl 0.96103 0.39216 0.85072 1.00000
Cl9 Cl 0.03806 0.74336 0.58550 1.00000
Cl10 Cl 0.46194 0.41450 0.25664 1.00000
Cl11 Cl 0.96194 0.25664 0.41450 1.00000
Cl12 Cl 0.53806 0.58550 0.74336 1.00000
Get direct link