Ba3CaIr2O9
Alexandria ALEXAlex-ID: agm003239283 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D9_2_spg186
Ba3CaIr2O9
2021-12-16 06:17:36.171063
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239283).
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 agm003239283
data_agm003239283
_cell_length_a 5.96770
_cell_length_b 5.96770
_cell_length_c 14.75168
_cell_angle_alpha 89.24954
_cell_angle_beta 89.24954
_cell_angle_gamma 119.88980
_cell_volume 455.32242
_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 0.67165 0.33761 0.41372 1.00000
Ba2 Ba 0.66239 0.32835 0.08628 1.00000
Ba3 Ba 0.00249 0.99751 0.25000 1.00000
Ba4 Ba 0.99751 0.00249 0.75000 1.00000
Ba5 Ba 0.33761 0.67165 0.91372 1.00000
Ba6 Ba 0.32835 0.66239 0.58628 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.65536 0.32340 0.66339 1.00000
Ir2 Ir 0.67660 0.34464 0.83661 1.00000
Ir3 Ir 0.34464 0.67660 0.33661 1.00000
Ir4 Ir 0.32340 0.65536 0.16339 1.00000
O1 O 0.84108 0.66310 0.90469 1.00000
O2 O 0.33690 0.15892 0.59531 1.00000
O3 O 0.15892 0.33690 0.09531 1.00000
O4 O 0.66310 0.84108 0.40469 1.00000
O5 O 0.37914 0.19987 0.91955 1.00000
O6 O 0.80013 0.62086 0.58045 1.00000
O7 O 0.62086 0.80013 0.08045 1.00000
O8 O 0.19987 0.37914 0.41955 1.00000
O9 O 0.84097 0.19889 0.91152 1.00000
O10 O 0.80111 0.15903 0.58848 1.00000
O11 O 0.15903 0.80111 0.08848 1.00000
O12 O 0.19889 0.84097 0.41152 1.00000
O13 O 0.48919 0.51081 0.25000 1.00000
O14 O 0.51081 0.48919 0.75000 1.00000
O15 O 0.02496 0.51078 0.25746 1.00000
O16 O 0.48922 0.97504 0.24254 1.00000
O17 O 0.97504 0.48922 0.74254 1.00000
O18 O 0.51078 0.02496 0.75746 1.00000
