Pd2Br3F
Alexandria ALEXAlex-ID: agm005673047 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2405_spg11
PdBr2 PdF2
2023-08-18 07:07:04.524659
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673047).
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 agm005673047
data_agm005673047
_cell_length_a 6.40894
_cell_length_b 16.44423
_cell_length_c 8.05501
_cell_angle_alpha 90.00000
_cell_angle_beta 124.00958
_cell_angle_gamma 90.00000
_cell_volume 703.70554
_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
Pd1 Pd 0.75000 0.99998 0.25004 1.00000
Pd2 Pd 0.75000 0.49998 0.24996 1.00000
Pd3 Pd 0.25000 0.00002 0.74996 1.00000
Pd4 Pd 0.25000 0.50002 0.75004 1.00000
Pd5 Pd 0.15406 0.75000 0.12019 1.00000
Pd6 Pd 0.34594 0.25000 0.37981 1.00000
Pd7 Pd 0.84594 0.25000 0.87981 1.00000
Pd8 Pd 0.65406 0.75000 0.62019 1.00000
Br1 Br 0.32112 0.94485 0.06055 1.00000
Br2 Br 0.17888 0.44485 0.43945 1.00000
Br3 Br 0.67888 0.05515 0.93945 1.00000
Br4 Br 0.82112 0.55515 0.56055 1.00000
Br5 Br 0.32105 0.55521 0.06060 1.00000
Br6 Br 0.17895 0.05521 0.43940 1.00000
Br7 Br 0.67895 0.44479 0.93940 1.00000
Br8 Br 0.82105 0.94479 0.56060 1.00000
Br9 Br 0.70284 0.74997 0.93828 1.00000
Br10 Br 0.79716 0.24997 0.56172 1.00000
Br11 Br 0.29716 0.25003 0.06172 1.00000
Br12 Br 0.20284 0.75003 0.43828 1.00000
F1 F 0.55737 0.74998 0.31815 1.00000
F2 F 0.94263 0.24998 0.18185 1.00000
F3 F 0.44263 0.25002 0.68185 1.00000
F4 F 0.05737 0.75002 0.81815 1.00000
