U2H2N5
Alexandria ALEXAlex-ID: agm007329342 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_978_spg9
H3N UN2 N2
2024-02-08 02:41:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007329342).
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
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# CIF generated by HEAS from Alexandria entry agm007329342
data_agm007329342
_cell_length_a 7.60721
_cell_length_b 7.60721
_cell_length_c 6.09340
_cell_angle_alpha 66.88849
_cell_angle_beta 66.88849
_cell_angle_gamma 38.70906
_cell_volume 200.52803
_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
U1 U 0.04247 0.49314 0.87023 1.00000
U2 U 0.49314 0.04247 0.37023 1.00000
U3 U 0.78814 0.26166 0.38686 1.00000
U4 U 0.26166 0.78814 0.88686 1.00000
H1 H 0.77975 0.48754 0.62069 1.00000
H2 H 0.23171 0.58509 0.40383 1.00000
H3 H 0.48754 0.77975 0.12069 1.00000
H4 H 0.58509 0.23171 0.90383 1.00000
N1 N 0.79837 0.78000 0.61857 1.00000
N2 N 0.20312 0.14572 0.69522 1.00000
N3 N 0.78000 0.79837 0.11857 1.00000
N4 N 0.14572 0.20312 0.19522 1.00000
N5 N 0.60601 0.59224 0.06485 1.00000
N6 N 0.37811 0.38861 0.98999 1.00000
N7 N 0.59224 0.60601 0.56485 1.00000
N8 N 0.38861 0.37811 0.48999 1.00000
N9 N 0.99175 0.94658 0.68577 1.00000
N10 N 0.94658 0.99175 0.18577 1.00000
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