NiBi2Se2Br3O7
Alexandria ALEXAlex-ID: agm010734672 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E7_1_spg11
Bi2(SeO3)3 BiBr3 NiSeO3 BiBrO Br
2025-02-01 15:30:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010734672).
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 agm010734672
data_agm010734672
_cell_length_a 8.97395
_cell_length_b 7.18194
_cell_length_c 10.60357
_cell_angle_alpha 90.00000
_cell_angle_beta 106.05147
_cell_angle_gamma 90.00000
_cell_volume 656.76067
_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
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.50000 0.50000 1.00000
Bi1 Bi 0.24856 0.75000 0.73801 1.00000
Bi2 Bi 0.75144 0.25000 0.26199 1.00000
Bi3 Bi 0.80590 0.75000 0.67577 1.00000
Bi4 Bi 0.19410 0.25000 0.32423 1.00000
Se1 Se 0.68664 0.75000 0.31427 1.00000
Se2 Se 0.31336 0.25000 0.68573 1.00000
Se3 Se 0.27920 0.75000 0.40379 1.00000
Se4 Se 0.72080 0.25000 0.59621 1.00000
Br1 Br 0.04984 0.75000 0.91829 1.00000
Br2 Br 0.95016 0.25000 0.08171 1.00000
Br3 Br 0.60115 0.94948 0.85636 1.00000
Br4 Br 0.39885 0.44948 0.14364 1.00000
Br5 Br 0.39885 0.05052 0.14364 1.00000
Br6 Br 0.60115 0.55052 0.85636 1.00000
O1 O 0.18354 0.06275 0.66837 1.00000
O2 O 0.81646 0.56275 0.33163 1.00000
O3 O 0.81646 0.93725 0.33163 1.00000
O4 O 0.18354 0.43725 0.66837 1.00000
O5 O 0.85060 0.06303 0.61793 1.00000
O6 O 0.14940 0.56303 0.38207 1.00000
O7 O 0.14940 0.93697 0.38207 1.00000
O8 O 0.85060 0.43697 0.61793 1.00000
O9 O 0.01305 0.75000 0.59407 1.00000
O10 O 0.98695 0.25000 0.40593 1.00000
O11 O 0.36013 0.75000 0.57008 1.00000
O12 O 0.63987 0.25000 0.42992 1.00000
O13 O 0.64294 0.75000 0.46124 1.00000
O14 O 0.35706 0.25000 0.53876 1.00000
