Pr6As5S
Alexandria ALEXAlex-ID: agm030359868 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
Pr6As5S
2024-12-23 22:50:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030359868).
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 agm030359868
data_agm030359868
_cell_length_a 9.56503
_cell_length_b 9.56503
_cell_length_c 8.56354
_cell_angle_alpha 77.07794
_cell_angle_beta 102.92206
_cell_angle_gamma 154.12391
_cell_volume 332.80751
_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 0.66637 0.33363 0.58315 1.00000
Pr2 Pr 0.33311 0.66689 0.91664 1.00000
Pr3 Pr 0.33363 0.66637 0.41685 1.00000
Pr4 Pr 0.00030 0.99970 0.24942 1.00000
Pr5 Pr 0.99970 0.00030 0.75058 1.00000
Pr6 Pr 0.66689 0.33311 0.08336 1.00000
As1 As 0.16558 0.83442 0.83143 1.00000
As2 As 0.83442 0.16558 0.16857 1.00000
As3 As 0.50000 0.50000 0.00000 1.00000
As4 As 0.16633 0.83367 0.33438 1.00000
As5 As 0.83367 0.16633 0.66562 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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