Ba(Ca3Ir)2
Alexandria ALEXAlex-ID: agm005657983 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1961_spg71
Ca3Ir Ba
2023-07-06 13:27:05.209196
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657983).
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 agm005657983
data_agm005657983
_cell_length_a 4.67719
_cell_length_b 8.63574
_cell_length_c 8.63574
_cell_angle_alpha 88.93713
_cell_angle_beta 74.30012
_cell_angle_gamma 74.30011
_cell_volume 322.70261
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.24776 0.11561 0.38873 1.00000
Ca2 Ca 0.75224 0.88439 0.61127 1.00000
Ca3 Ca 0.75224 0.61127 0.88439 1.00000
Ca4 Ca 0.50000 0.63519 0.36481 1.00000
Ca5 Ca 0.50000 0.36481 0.63519 1.00000
Ca6 Ca 0.24776 0.38873 0.11561 1.00000
Ir1 Ir 0.28530 0.71479 0.71479 1.00000
Ir2 Ir 0.71470 0.28521 0.28521 1.00000
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