PrTh5N6
Alexandria ALEXAlex-ID: agm006129779 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
PrTh5N6
2023-09-02 19:22:47.105567
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006129779).
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 agm006129779
data_agm006129779
_cell_length_a 6.34789
_cell_length_b 6.34810
_cell_length_c 6.34786
_cell_angle_alpha 59.99873
_cell_angle_beta 80.42358
_cell_angle_gamma 70.56648
_cell_volume 208.90586
_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 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.50000 0.16532 0.66935 1.00000
Th2 Th 1.00000 0.33313 0.33374 1.00000
Th3 Th 0.50000 0.50000 0.00000 1.00000
Th4 Th 0.00000 0.66687 0.66626 1.00000
Th5 Th 0.50000 0.83468 0.33065 1.00000
N1 N 0.74259 0.08618 0.34430 1.00000
N2 N 0.25741 0.56952 0.34430 1.00000
N3 N 0.25491 0.26006 0.00000 1.00000
N4 N 0.74509 0.73994 1.00000 1.00000
N5 N 0.74259 0.43048 0.65570 1.00000
N6 N 0.25741 0.91382 0.65570 1.00000
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