Pr8As6Se
Alexandria ALEXAlex-ID: agm006019028 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_81_spg147
Pr6As5Se PrAs Pr
2023-08-31 00:08:00.975267
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006019028).
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 agm006019028
data_agm006019028
_cell_length_a 4.49534
_cell_length_b 10.83377
_cell_length_c 10.83377
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 456.93302
_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 0.73931 0.96781 0.30451 1.00000
Pr2 Pr 0.73931 0.69549 0.66330 1.00000
Pr3 Pr 0.73931 0.33670 0.03219 1.00000
Pr4 Pr 0.26069 0.03219 0.69549 1.00000
Pr5 Pr 0.26069 0.30451 0.33670 1.00000
Pr6 Pr 0.26069 0.66330 0.96781 1.00000
Pr7 Pr 0.74609 0.33333 0.66667 1.00000
Pr8 Pr 0.25391 0.66667 0.33333 1.00000
As1 As 0.75829 0.65548 0.13219 1.00000
As2 As 0.75829 0.86781 0.52329 1.00000
As3 As 0.75829 0.47671 0.34452 1.00000
As4 As 0.24171 0.34452 0.86781 1.00000
As5 As 0.24171 0.13219 0.47671 1.00000
As6 As 0.24171 0.52329 0.65548 1.00000
Se1 Se 0.50000 0.00000 0.00000 1.00000
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