BaNd2Br6
Alexandria ALEXAlex-ID: agm005662645 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_760_spg15
NdBr2 BaBr2
2023-07-06 12:02:07.497754
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662645).
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 agm005662645
data_agm005662645
_cell_length_a 7.01332
_cell_length_b 9.95965
_cell_length_c 9.95965
_cell_angle_alpha 65.73412
_cell_angle_beta 74.85327
_cell_angle_gamma 74.85326
_cell_volume 602.74918
_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
Ba1 Ba 0.25000 0.30171 0.69829 1.00000
Ba2 Ba 0.75000 0.69829 0.30171 1.00000
Nd1 Nd 0.93739 0.78166 0.73852 1.00000
Nd2 Nd 0.56261 0.26148 0.21834 1.00000
Nd3 Nd 0.06261 0.21834 0.26148 1.00000
Nd4 Nd 0.43739 0.73852 0.78166 1.00000
Br1 Br 0.31359 0.66773 0.55037 1.00000
Br2 Br 0.18641 0.44963 0.33227 1.00000
Br3 Br 0.68641 0.33227 0.44963 1.00000
Br4 Br 0.81359 0.55037 0.66773 1.00000
Br5 Br 0.81307 0.95766 0.42093 1.00000
Br6 Br 0.68693 0.57907 0.04234 1.00000
Br7 Br 0.18693 0.04234 0.57907 1.00000
Br8 Br 0.31307 0.42093 0.95766 1.00000
Br9 Br 0.06881 0.81015 0.98845 1.00000
Br10 Br 0.43119 0.01155 0.18985 1.00000
Br11 Br 0.93119 0.18985 0.01155 1.00000
Br12 Br 0.56881 0.98845 0.81015 1.00000
Get direct link