CoReIr2
Alexandria ALEXAlex-ID: agm005787487 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_280_spg62
ReIr2 Co
2023-07-14 15:58:09.514122
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005787487).
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 agm005787487
data_agm005787487
_cell_length_a 4.67797
_cell_length_b 5.38707
_cell_length_c 8.75319
_cell_angle_alpha 90.00190
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 220.58479
_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
Co1 Co 0.91402 0.12998 0.25000 1.00000
Co2 Co 0.58598 0.62998 0.75000 1.00000
Co3 Co 0.08598 0.87002 0.75000 1.00000
Co4 Co 0.41402 0.37002 0.25000 1.00000
Re1 Re 0.41949 0.87786 0.25000 1.00000
Re2 Re 0.08051 0.37786 0.75000 1.00000
Re3 Re 0.58051 0.12214 0.75000 1.00000
Re4 Re 0.91949 0.62214 0.25000 1.00000
Ir1 Ir 0.75288 0.37536 0.99921 1.00000
Ir2 Ir 0.74712 0.87536 0.00079 1.00000
Ir3 Ir 0.24712 0.62464 0.49921 1.00000
Ir4 Ir 0.25288 0.12464 0.50079 1.00000
Ir5 Ir 0.24712 0.62464 0.00079 1.00000
Ir6 Ir 0.25288 0.12464 0.99921 1.00000
Ir7 Ir 0.75288 0.37536 0.50079 1.00000
Ir8 Ir 0.74712 0.87536 0.49921 1.00000
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