Ac6IrC2Cl3
Alexandria ALEXAlex-ID: agm004617876 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Ac4C2Cl5 Ac2C2Cl Ac2IrCl Ac
2022-06-26 17:26:45.881954
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004617876).
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 agm004617876
data_agm004617876
_cell_length_a 4.12342
_cell_length_b 9.14332
_cell_length_c 9.88013
_cell_angle_alpha 108.95700
_cell_angle_beta 102.04455
_cell_angle_gamma 90.00000
_cell_volume 343.61281
_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
Ac1 Ac 0.33880 0.87504 0.67760 1.00000
Ac2 Ac 0.68107 0.55421 0.36214 1.00000
Ac3 Ac 0.66120 0.12496 0.32240 1.00000
Ac4 Ac 0.02098 0.24430 0.04196 1.00000
Ac5 Ac 0.97902 0.75570 0.95804 1.00000
Ac6 Ac 0.31893 0.44579 0.63786 1.00000
Ir1 Ir 0.50000 0.00000 0.00000 1.00000
C1 C 0.83109 0.66671 0.66218 1.00000
C2 C 0.16891 0.33329 0.33782 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.83295 0.17419 0.66589 1.00000
Cl3 Cl 0.16705 0.82581 0.33411 1.00000
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