CaAg2PdBr6
Alexandria ALEXAlex-ID: agm004955151 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_649_spg1
AgBr CaBr2 PdBr2
2022-07-21 19:21:10.306981
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004955151).
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 agm004955151
data_agm004955151
_cell_length_a 8.88989
_cell_length_b 6.09863
_cell_length_c 8.52919
_cell_angle_alpha 65.37421
_cell_angle_beta 51.90543
_cell_angle_gamma 64.02877
_cell_volume 320.07886
_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
Ca1 Ca 0.85674 0.81526 0.50634 1.00000
Ag1 Ag 0.39123 0.58983 0.51229 1.00000
Ag2 Ag 0.92767 0.03956 0.96084 1.00000
Pd1 Pd 0.35341 0.31955 0.00707 1.00000
Br1 Br 0.66061 0.20896 0.31893 1.00000
Br2 Br 0.23710 0.95578 0.28207 1.00000
Br3 Br 0.00952 0.58080 0.17040 1.00000
Br4 Br 0.46068 0.68922 0.73550 1.00000
Br5 Br 0.69202 0.04411 0.84503 1.00000
Br6 Br 0.07262 0.41855 0.67672 1.00000
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