Th2H2N5
Alexandria ALEXAlex-ID: agm007329375 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_374_spg74
Th3N4 ThN3 H3N
2024-02-08 03:17:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007329375).
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 agm007329375
data_agm007329375
_cell_length_a 9.75055
_cell_length_b 9.75055
_cell_length_c 3.86797
_cell_angle_alpha 79.24628
_cell_angle_beta 79.24628
_cell_angle_gamma 131.82351
_cell_volume 243.72708
_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
Th1 Th 0.10712 0.63689 0.97713 1.00000
Th2 Th 0.63689 0.10712 0.97713 1.00000
Th3 Th 0.21525 0.21525 0.14749 1.00000
Th4 Th 0.70132 0.70132 0.04337 1.00000
H1 H 0.72394 0.94171 0.56555 1.00000
H2 H 0.32309 0.02601 0.59541 1.00000
H3 H 0.02601 0.32309 0.59541 1.00000
H4 H 0.94171 0.72394 0.56555 1.00000
N1 N 0.83537 0.45695 0.67931 1.00000
N2 N 0.86780 0.25176 0.25743 1.00000
N3 N 0.25176 0.86780 0.25743 1.00000
N4 N 0.45695 0.83537 0.67931 1.00000
N5 N 0.04524 0.33634 0.31007 1.00000
N6 N 0.82560 0.57518 0.79294 1.00000
N7 N 0.57518 0.82560 0.79294 1.00000
N8 N 0.33634 0.04524 0.31007 1.00000
N9 N 0.39038 0.39038 0.49411 1.00000
N10 N 0.90324 0.90324 0.30934 1.00000
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