Ti2CuI8
Alexandria ALEXAlex-ID: agm003522883 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_12_spg12
TiI4 Cu
2022-03-18 10:40:31.559461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003522883).
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
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# CIF generated by HEAS from Alexandria entry agm003522883
data_agm003522883
_cell_length_a 7.13749
_cell_length_b 8.86816
_cell_length_c 8.86816
_cell_angle_alpha 77.55621
_cell_angle_beta 91.77411
_cell_angle_gamma 91.77411
_cell_volume 547.70343
_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
Ti1 Ti 0.64303 0.81177 0.81177 1.00000
Ti2 Ti 0.35697 0.18823 0.18823 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
I1 I 0.21057 0.27814 0.91106 1.00000
I2 I 0.78943 0.08894 0.72186 1.00000
I3 I 0.28225 0.82261 0.82261 1.00000
I4 I 0.71775 0.17739 0.17739 1.00000
I5 I 0.21057 0.91106 0.27814 1.00000
I6 I 0.78943 0.72186 0.08894 1.00000
I7 I 0.73791 0.63417 0.63417 1.00000
I8 I 0.26209 0.36583 0.36583 1.00000
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