Ca3B5Ir6
Alexandria ALEXAlex-ID: agm005706656 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C6_15_spg59
Ca(BIr)2 CaIr2
2023-06-30 07:38:07.003286
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706656).
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 agm005706656
data_agm005706656
_cell_length_a 3.67539
_cell_length_b 9.21323
_cell_length_c 12.09209
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 409.46433
_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 0.24268 0.64573 1.00000
Ca2 Ca 0.50000 0.75732 0.14573 1.00000
Ca3 Ca 0.50000 0.75732 0.85427 1.00000
Ca4 Ca 0.00000 0.28037 0.00000 1.00000
Ca5 Ca 0.50000 0.71963 0.50000 1.00000
Ca6 Ca 0.00000 0.24268 0.35427 1.00000
B1 B 0.00000 0.50827 0.85985 1.00000
B2 B 0.00000 0.85502 0.68145 1.00000
B3 B 0.00000 0.94954 0.00000 1.00000
B4 B 0.50000 0.49173 0.64015 1.00000
B5 B 0.50000 0.05046 0.50000 1.00000
B6 B 0.00000 0.50827 0.14015 1.00000
B7 B 0.50000 0.49173 0.35985 1.00000
B8 B 0.00000 0.85502 0.31855 1.00000
B9 B 0.50000 0.14498 0.81855 1.00000
B10 B 0.50000 0.14498 0.18145 1.00000
Ir1 Ir 0.00000 0.02010 0.83151 1.00000
Ir2 Ir 0.50000 0.97990 0.66849 1.00000
Ir3 Ir 0.50000 0.39552 0.80138 1.00000
Ir4 Ir 0.50000 0.51834 0.00000 1.00000
Ir5 Ir 0.00000 0.48166 0.50000 1.00000
Ir6 Ir 0.00000 0.60448 0.69862 1.00000
Ir7 Ir 0.00000 0.60448 0.30138 1.00000
Ir8 Ir 0.50000 0.04093 0.00000 1.00000
Ir9 Ir 0.00000 0.02010 0.16849 1.00000
Ir10 Ir 0.50000 0.39552 0.19862 1.00000
Ir11 Ir 0.00000 0.95907 0.50000 1.00000
Ir12 Ir 0.50000 0.97990 0.33151 1.00000
