KCa(CuI4)2
Alexandria ALEXAlex-ID: agm013397263 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_0_spg164
KI3 I CaI2 Cu3I4
2024-07-10 06:50:16.846825
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013397263).
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 agm013397263
data_agm013397263
_cell_length_a 7.51737
_cell_length_b 7.51737
_cell_length_c 10.93723
_cell_angle_alpha 89.94928
_cell_angle_beta 89.94928
_cell_angle_gamma 57.11645
_cell_volume 519.04171
_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 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.66301 0.66301 0.74282 1.00000
Cu2 Cu 0.33699 0.33699 0.25717 1.00000
I1 I 0.73017 0.23416 0.27102 1.00000
I2 I 0.75800 0.75800 0.53334 1.00000
I3 I 0.73768 0.73768 0.96027 1.00000
I4 I 0.26232 0.26232 0.03973 1.00000
I5 I 0.24200 0.24200 0.46666 1.00000
I6 I 0.23416 0.73017 0.27102 1.00000
I7 I 0.76584 0.26983 0.72898 1.00000
I8 I 0.26983 0.76584 0.72898 1.00000
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