BiTeIO3
Alexandria ALEXAlex-ID: agm003229833 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_192_spg14
BiIO TeO2
2021-12-11 08:31:08.210427
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003229833).
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 agm003229833
data_agm003229833
_cell_length_a 7.18134
_cell_length_b 8.12630
_cell_length_c 9.71346
_cell_angle_alpha 74.39695
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 545.96553
_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
Bi1 Bi 0.87461 0.33425 0.40507 1.00000
Bi2 Bi 0.12539 0.66575 0.59493 1.00000
Bi3 Bi 0.37461 0.16575 0.59493 1.00000
Bi4 Bi 0.62539 0.83425 0.40507 1.00000
Te1 Te 0.17564 0.01107 0.27638 1.00000
Te2 Te 0.82436 0.98893 0.72362 1.00000
Te3 Te 0.32436 0.51107 0.27638 1.00000
Te4 Te 0.67564 0.48893 0.72362 1.00000
I1 I 0.66107 0.15264 0.14569 1.00000
I2 I 0.83893 0.65264 0.14569 1.00000
I3 I 0.33893 0.84736 0.85431 1.00000
I4 I 0.16107 0.34736 0.85431 1.00000
O1 O 0.49357 0.62410 0.60255 1.00000
O2 O 0.34962 0.97248 0.43574 1.00000
O3 O 0.84962 0.52752 0.56426 1.00000
O4 O 0.88359 0.76551 0.70710 1.00000
O5 O 0.99357 0.87590 0.39745 1.00000
O6 O 0.65038 0.02752 0.56426 1.00000
O7 O 0.00643 0.12410 0.60255 1.00000
O8 O 0.38359 0.73449 0.29290 1.00000
O9 O 0.15038 0.47248 0.43574 1.00000
O10 O 0.50643 0.37590 0.39745 1.00000
O11 O 0.11641 0.23449 0.29290 1.00000
O12 O 0.61641 0.26551 0.70710 1.00000
