CrBiIO2
Alexandria ALEXAlex-ID: agm005010306 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_29_spg11
BiIO BiI3 Cr2O3 Bi
2022-07-04 21:09:06.462555
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005010306).
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 agm005010306
data_agm005010306
_cell_length_a 4.14642
_cell_length_b 6.96702
_cell_length_c 7.72082
_cell_angle_alpha 92.91889
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 222.75096
_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 0.25000 0.54733 0.86896 1.00000
Cr2 Cr 0.75000 0.45267 0.13104 1.00000
Bi1 Bi 0.25000 0.68820 0.39468 1.00000
Bi2 Bi 0.75000 0.31180 0.60532 1.00000
I1 I 0.25000 0.97959 0.76426 1.00000
I2 I 0.75000 0.02041 0.23574 1.00000
O1 O 0.75000 0.53498 0.39084 1.00000
O2 O 0.25000 0.46502 0.60916 1.00000
O3 O 0.75000 0.48371 0.86532 1.00000
O4 O 0.25000 0.51629 0.13468 1.00000
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