Pr2S2Br
Alexandria ALEXAlex-ID: agm005962385 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_723_spg44
PrSBr PrS
2023-08-05 20:01:13.285829
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962385).
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 agm005962385
data_agm005962385
_cell_length_a 4.06839
_cell_length_b 10.98686
_cell_length_c 8.17827
_cell_angle_alpha 56.23399
_cell_angle_beta 90.01083
_cell_angle_gamma 79.31964
_cell_volume 296.23739
_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 0.16390 0.67203 0.99653 1.00000
Pr2 Pr 0.83609 0.32795 0.50347 1.00000
Pr3 Pr 0.83610 0.32797 0.00347 1.00000
Pr4 Pr 0.16391 0.67205 0.49653 1.00000
S1 S 0.32857 0.34291 0.24238 1.00000
S2 S 0.67141 0.65706 0.25763 1.00000
S3 S 0.67143 0.65709 0.75762 1.00000
S4 S 0.32859 0.34294 0.74237 1.00000
Br1 Br 0.99328 0.00002 0.24993 1.00000
Br2 Br 0.00672 0.99998 0.75007 1.00000
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