Pr4YTh3As8
Alexandria ALEXAlex-ID: agm077656345 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_146_spg166
Pr2ThAs3 PrThAs2 Y3ThAs4
2025-01-08 23:31:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077656345).
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 agm077656345
data_agm077656345
_cell_length_a 8.52441
_cell_length_b 8.52441
_cell_length_c 8.52441
_cell_angle_alpha 60.14366
_cell_angle_beta 60.14366
_cell_angle_gamma 60.14366
_cell_volume 439.42992
_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 0.50000 0.00000 0.50000 1.00000
Pr2 Pr 0.00000 0.50000 0.50000 1.00000
Pr3 Pr 0.50000 0.50000 0.00000 1.00000
Pr4 Pr 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.00000 0.50000 0.00000 1.00000
Th2 Th 0.50000 0.00000 0.00000 1.00000
Th3 Th 0.00000 0.00000 0.50000 1.00000
As1 As 0.75376 0.24207 0.75376 1.00000
As2 As 0.24624 0.75793 0.24624 1.00000
As3 As 0.24207 0.75376 0.75376 1.00000
As4 As 0.75793 0.24624 0.24624 1.00000
As5 As 0.75376 0.75376 0.24207 1.00000
As6 As 0.24624 0.24624 0.75793 1.00000
As7 As 0.24824 0.24824 0.24824 1.00000
As8 As 0.75176 0.75176 0.75176 1.00000
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