CaUIr2
Alexandria ALEXAlex-ID: agm005689613 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7803_spg13
UIr Ca2UIr3
2023-07-11 20:40:48.256576
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689613).
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 agm005689613
data_agm005689613
_cell_length_a 5.73557
_cell_length_b 5.92727
_cell_length_c 10.61067
_cell_angle_alpha 90.00000
_cell_angle_beta 101.91307
_cell_angle_gamma 90.00000
_cell_volume 352.95379
_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
Ca1 Ca 0.95374 0.62346 0.64719 1.00000
Ca2 Ca 0.04626 0.37654 0.35281 1.00000
Ca3 Ca 0.54626 0.62346 0.85281 1.00000
Ca4 Ca 0.45374 0.37654 0.14719 1.00000
U1 U 0.55367 0.88319 0.36002 1.00000
U2 U 0.44633 0.11681 0.63998 1.00000
U3 U 0.94633 0.88319 0.13998 1.00000
U4 U 0.05367 0.11681 0.86002 1.00000
Ir1 Ir 0.91869 0.31646 0.05230 1.00000
Ir2 Ir 0.08131 0.68354 0.94770 1.00000
Ir3 Ir 0.58131 0.31646 0.44770 1.00000
Ir4 Ir 0.41869 0.68354 0.55230 1.00000
Ir5 Ir 0.54365 0.11808 0.89050 1.00000
Ir6 Ir 0.45635 0.88192 0.10950 1.00000
Ir7 Ir 0.95635 0.11808 0.60950 1.00000
Ir8 Ir 0.04365 0.88192 0.39050 1.00000
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