CrBiIrO6
Alexandria ALEXAlex-ID: agm065576894 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
Cr(IrO3)2 IrO3 CrIrO4 Cr2(Bi2O5)3
2025-01-23 05:07:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065576894).
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 agm065576894
data_agm065576894
_cell_length_a 5.22104
_cell_length_b 5.22104
_cell_length_c 4.89932
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 115.65945
_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
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Bi1 Bi 0.66667 0.33333 0.00000 1.00000
Ir1 Ir 0.33333 0.66667 0.50000 1.00000
O1 O 0.66207 0.69895 0.72043 1.00000
O2 O 0.30105 0.96312 0.72043 1.00000
O3 O 0.03688 0.33793 0.72043 1.00000
O4 O 0.03688 0.69895 0.27957 1.00000
O5 O 0.30105 0.33793 0.27957 1.00000
O6 O 0.66207 0.96312 0.27957 1.00000
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