Ca4IrRh
Alexandria ALEXAlex-ID: agm005808658 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_167_spg15
Ca3Ir Ca5Rh2 CaIr2
2023-07-27 08:42:11.935202
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808658).
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 agm005808658
data_agm005808658
_cell_length_a 6.31629
_cell_length_b 7.72323
_cell_length_c 8.02074
_cell_angle_alpha 114.45542
_cell_angle_beta 108.13460
_cell_angle_gamma 99.86626
_cell_volume 317.43958
_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 0.01079 0.24957 0.88646 1.00000
Ca2 Ca 0.78324 0.69080 0.64095 1.00000
Ca3 Ca 0.37567 0.63689 0.88646 1.00000
Ca4 Ca 0.35771 0.95015 0.64095 1.00000
Ca5 Ca 0.64229 0.04985 0.35905 1.00000
Ca6 Ca 0.62433 0.36311 0.11354 1.00000
Ca7 Ca 0.21676 0.30920 0.35905 1.00000
Ca8 Ca 0.98921 0.75043 0.11354 1.00000
Ir1 Ir 0.38722 0.63722 0.27445 1.00000
Ir2 Ir 0.61278 0.36278 0.72555 1.00000
Rh1 Rh 0.24526 0.99526 0.99051 1.00000
Rh2 Rh 0.75474 0.00474 0.00949 1.00000
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