Pr2H5N2
Alexandria ALEXAlex-ID: agm006445816 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1722_spg1
PrH3 H3N PrN
2024-02-28 02:05:15.510101
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006445816).
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 agm006445816
data_agm006445816
_cell_length_a 9.47716
_cell_length_b 9.47716
_cell_length_c 3.60867
_cell_angle_alpha 80.20909
_cell_angle_beta 80.20909
_cell_angle_gamma 82.74490
_cell_volume 313.15928
_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 0.76419 0.48822 0.53803 1.00000
Pr2 Pr 0.23912 0.51363 0.26493 1.00000
Pr3 Pr 0.48822 0.76419 0.03803 1.00000
Pr4 Pr 0.51363 0.23912 0.76493 1.00000
H1 H 0.58950 0.98891 0.32032 1.00000
H2 H 0.40960 0.02480 0.38960 1.00000
H3 H 0.98891 0.58950 0.82032 1.00000
H4 H 0.02480 0.40960 0.88960 1.00000
H5 H 0.69873 0.62197 0.00913 1.00000
H6 H 0.29998 0.37755 0.79939 1.00000
H7 H 0.62197 0.69873 0.50913 1.00000
H8 H 0.37755 0.29998 0.29939 1.00000
H9 H 0.77410 0.22855 0.16099 1.00000
H10 H 0.22855 0.77410 0.66099 1.00000
N1 N 0.99602 0.49915 0.02393 1.00000
N2 N 0.49915 0.99602 0.52393 1.00000
N3 N 0.68900 0.31032 0.15710 1.00000
N4 N 0.31032 0.68900 0.65710 1.00000
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