Pr8H3C4N
Alexandria ALEXAlex-ID: agm006748824 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Pr2HC2 Pr6HN5 PrH2 Pr
2024-05-11 12:31:22.200687
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006748824).
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 agm006748824
data_agm006748824
_cell_length_a 7.52662
_cell_length_b 7.52662
_cell_length_c 7.52662
_cell_angle_alpha 60.24091
_cell_angle_beta 60.24091
_cell_angle_gamma 60.24091
_cell_volume 303.14249
_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 0.75158 0.23483 0.75158 1.00000
Pr2 Pr 0.75158 0.75158 0.23483 1.00000
Pr3 Pr 0.75689 0.75689 0.75689 1.00000
Pr4 Pr 0.23483 0.75158 0.75158 1.00000
Pr5 Pr 0.76517 0.24842 0.24842 1.00000
Pr6 Pr 0.24311 0.24311 0.24311 1.00000
Pr7 Pr 0.24842 0.24842 0.76517 1.00000
Pr8 Pr 0.24842 0.76517 0.24842 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
H2 H 0.50000 0.00000 0.50000 1.00000
H3 H 0.00000 0.50000 0.50000 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
C2 C 0.50000 0.00000 0.00000 1.00000
C3 C 0.00000 0.00000 0.50000 1.00000
C4 C 0.00000 0.50000 0.00000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
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