Pr6Sb5I
Alexandria ALEXAlex-ID: agm040805618 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_79_spg12
Pr6Sb5I
2025-03-07 08:29:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040805618).
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 agm040805618
data_agm040805618
_cell_length_a 10.20665
_cell_length_b 10.20665
_cell_length_c 9.15305
_cell_angle_alpha 77.14850
_cell_angle_beta 102.85150
_cell_angle_gamma 154.16970
_cell_volume 404.49579
_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 0.67443 0.32557 0.08907 1.00000
Pr2 Pr 0.33280 0.66720 0.41692 1.00000
Pr3 Pr 0.32557 0.67443 0.91093 1.00000
Pr4 Pr 0.99846 0.00154 0.73070 1.00000
Pr5 Pr 0.00154 0.99846 0.26930 1.00000
Pr6 Pr 0.66720 0.33280 0.58308 1.00000
Sb1 Sb 0.50000 0.50000 0.50000 1.00000
Sb2 Sb 0.16305 0.83695 0.83443 1.00000
Sb3 Sb 0.83695 0.16305 0.16557 1.00000
Sb4 Sb 0.16643 0.83357 0.33163 1.00000
Sb5 Sb 0.83357 0.16643 0.66837 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
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