PrGa2Br5
Alexandria ALEXAlex-ID: agm005890517 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_1039_spg15
GaBr PrBr3
2023-08-25 02:36:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890517).
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
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# CIF generated by HEAS from Alexandria entry agm005890517
data_agm005890517
_cell_length_a 7.86883
_cell_length_b 11.27061
_cell_length_c 8.75832
_cell_angle_alpha 64.98993
_cell_angle_beta 63.30632
_cell_angle_gamma 69.56856
_cell_volume 616.61828
_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
Pr1 Pr 0.95111 0.78361 0.31473 1.00000
Pr2 Pr 0.95055 0.28361 0.81473 1.00000
Ga1 Ga 0.59734 0.56805 0.29123 1.00000
Ga2 Ga 0.30596 0.99902 0.33703 1.00000
Ga3 Ga 0.54337 0.06805 0.79123 1.00000
Ga4 Ga 0.35799 0.49902 0.83703 1.00000
Br1 Br 0.71363 0.32486 0.61203 1.00000
Br2 Br 0.97757 0.63645 0.09778 1.00000
Br3 Br 0.18796 0.24197 0.01717 1.00000
Br4 Br 0.34948 0.82486 0.11203 1.00000
Br5 Br 0.28819 0.13645 0.59778 1.00000
Br6 Br 0.55289 0.74197 0.51717 1.00000
Br7 Br 0.61270 0.43089 0.03122 1.00000
Br8 Br 0.92519 0.93089 0.53122 1.00000
Br9 Br 0.79882 0.03355 0.06486 1.00000
Br10 Br 0.10277 0.53355 0.56486 1.00000
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