NbI3Br2
Alexandria ALEXAlex-ID: agm005880337 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2175_spg15
NbI5 NbBr5
2023-08-07 06:18:27.968678
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005880337).
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 agm005880337
data_agm005880337
_cell_length_a 7.94818
_cell_length_b 7.94818
_cell_length_c 12.98650
_cell_angle_alpha 52.97123
_cell_angle_beta 52.97124
_cell_angle_gamma 73.51498
_cell_volume 518.85023
_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
Nb1 Nb 0.66122 0.33878 0.25000 1.00000
Nb2 Nb 0.33878 0.66122 0.75000 1.00000
I1 I 0.37057 0.62943 0.25000 1.00000
I2 I 0.62943 0.37057 0.75000 1.00000
I3 I 0.10850 0.26857 0.06107 1.00000
I4 I 0.73143 0.89150 0.43893 1.00000
I5 I 0.89150 0.73143 0.93893 1.00000
I6 I 0.26857 0.10850 0.56107 1.00000
Br1 Br 0.79861 0.42273 0.34491 1.00000
Br2 Br 0.57727 0.20139 0.15509 1.00000
Br3 Br 0.42273 0.79861 0.84491 1.00000
Br4 Br 0.20139 0.57727 0.65509 1.00000
Get direct link