CaCe5Ir6
Alexandria ALEXAlex-ID: agm003677523 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
Ca3Ir CeIr2 CeIr
2022-04-09 19:41:06.300280
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003677523).
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 agm003677523
data_agm003677523
_cell_length_a 6.96585
_cell_length_b 6.99877
_cell_length_c 7.01265
_cell_angle_alpha 60.06547
_cell_angle_beta 80.37041
_cell_angle_gamma 70.41411
_cell_volume 279.13267
_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 0.00000 0.00000 0.00000 1.00000
Ce1 Ce 0.50000 0.16792 0.66415 1.00000
Ce2 Ce 0.00000 0.33408 0.33185 1.00000
Ce3 Ce 0.50000 0.50000 0.00000 1.00000
Ce4 Ce 0.00000 0.66592 0.66815 1.00000
Ce5 Ce 0.50000 0.83208 0.33585 1.00000
Ir1 Ir 0.74834 0.08397 0.34560 1.00000
Ir2 Ir 0.25166 0.57043 0.34560 1.00000
Ir3 Ir 0.26043 0.25798 0.00000 1.00000
Ir4 Ir 0.73957 0.74202 0.00000 1.00000
Ir5 Ir 0.74834 0.42957 0.65440 1.00000
Ir6 Ir 0.25166 0.91603 0.65440 1.00000
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