Ca(CuI2)2
Alexandria ALEXAlex-ID: agm002014357 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_619_spg1
Cu3I4 Cu CaI2
2021-09-16 16:46:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002014357).
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 agm002014357
data_agm002014357
_cell_length_a 8.26691
_cell_length_b 8.12519
_cell_length_c 4.31212
_cell_angle_alpha 91.04934
_cell_angle_beta 77.62979
_cell_angle_gamma 66.36136
_cell_volume 257.41848
_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
I1 I 0.71156 0.11017 0.06825 1.00000
I2 I 0.21293 0.59055 0.84793 1.00000
I3 I 0.22436 0.05503 0.35727 1.00000
I4 I 0.70024 0.64607 0.55561 1.00000
Ca1 Ca 0.96236 0.85059 0.45819 1.00000
Cu1 Cu 0.58264 0.86020 0.10229 1.00000
Cu2 Cu 0.34109 0.84075 0.80886 1.00000
Get direct link