Ba3PBr2
Alexandria ALEXAlex-ID: agm005627240 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Ba2PBr Ba BaBr2
2023-08-24 08:50:34.950990
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005627240).
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 agm005627240
data_agm005627240
_cell_length_a 8.21090
_cell_length_b 8.21090
_cell_length_c 14.89726
_cell_angle_alpha 100.66414
_cell_angle_beta 100.66414
_cell_angle_gamma 109.17845
_cell_volume 898.93713
_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 0.16023 0.68653 0.82333 1.00000
Ba2 Ba 0.66310 0.13680 0.82333 1.00000
Ba3 Ba 0.08978 0.06347 0.67667 1.00000
Ba4 Ba 0.58690 0.61320 0.67667 1.00000
Ba5 Ba 0.02819 0.52819 0.50000 1.00000
Ba6 Ba 0.47181 0.97181 0.50000 1.00000
Ba7 Ba 0.38680 0.41310 0.32333 1.00000
Ba8 Ba 0.93653 0.91022 0.32333 1.00000
Ba9 Ba 0.86320 0.33690 0.17667 1.00000
Ba10 Ba 0.31347 0.83977 0.17667 1.00000
Ba11 Ba 0.22181 0.22181 1.00000 1.00000
Ba12 Ba 0.77819 0.77819 0.00000 1.00000
P1 P 0.91628 0.91628 0.83257 1.00000
P2 P 0.33372 0.83372 0.66743 1.00000
P3 P 0.16628 0.66628 0.33257 1.00000
P4 P 0.08372 0.08372 0.16743 1.00000
Br1 Br 0.99859 0.49859 0.99717 1.00000
Br2 Br 0.41921 0.41921 0.83841 1.00000
Br3 Br 0.83079 0.33079 0.66159 1.00000
Br4 Br 0.25141 0.25141 0.50283 1.00000
Br5 Br 0.74859 0.74859 0.49717 1.00000
Br6 Br 0.66921 0.16921 0.33841 1.00000
Br7 Br 0.58079 0.58079 0.16159 1.00000
Br8 Br 0.50141 0.00141 0.00283 1.00000
