CsAsIrNF
Alexandria ALEXAlex-ID: agm002103142 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE_899_spg1
CsNF As2Ir Ir
2021-11-11 22:18:17.296150
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002103142).
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 agm002103142
data_agm002103142
_cell_length_a 3.76772
_cell_length_b 4.10908
_cell_length_c 8.20970
_cell_angle_alpha 100.79476
_cell_angle_beta 90.86504
_cell_angle_gamma 117.16960
_cell_volume 110.33727
_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
Cs1 Cs 0.35296 0.92086 0.02456 1.00000
As1 As 0.80488 0.80395 0.46161 1.00000
Ir1 Ir 0.53936 0.26260 0.60742 1.00000
N1 N 0.05965 0.30085 0.64109 1.00000
F1 F 0.08750 0.37938 0.20661 1.00000
