ThH6(NO5)2
Alexandria ALEXAlex-ID: agm005273583 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D10_21_spg15
ThH10N4O17 H2O ThO2
2024-10-05 06:15:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273583).
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 agm005273583
data_agm005273583
_cell_length_a 8.39432
_cell_length_b 8.39432
_cell_length_c 6.12088
_cell_angle_alpha 81.08101
_cell_angle_beta 81.08101
_cell_angle_gamma 65.50615
_cell_volume 385.76383
_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 0.64315 0.35685 0.25000 1.00000
Th2 Th 0.35685 0.64315 0.75000 1.00000
H1 H 0.81278 0.03095 0.60219 1.00000
H2 H 0.18722 0.96905 0.39781 1.00000
H3 H 0.96905 0.18722 0.89781 1.00000
H4 H 0.03095 0.81278 0.10219 1.00000
H5 H 0.38784 0.93329 0.35978 1.00000
H6 H 0.61216 0.06671 0.64022 1.00000
H7 H 0.06671 0.61216 0.14022 1.00000
H8 H 0.93329 0.38784 0.85978 1.00000
H9 H 0.58629 0.71187 0.03339 1.00000
H10 H 0.41371 0.28813 0.96661 1.00000
H11 H 0.28813 0.41371 0.46661 1.00000
H12 H 0.71187 0.58629 0.53339 1.00000
N1 N 0.69259 0.96544 0.16050 1.00000
N2 N 0.30741 0.03456 0.83950 1.00000
N3 N 0.03456 0.30741 0.33950 1.00000
N4 N 0.96544 0.69259 0.66050 1.00000
O1 O 0.81230 0.02742 0.13330 1.00000
O2 O 0.18770 0.97258 0.86670 1.00000
O3 O 0.97258 0.18770 0.36670 1.00000
O4 O 0.02742 0.81230 0.63330 1.00000
O5 O 0.72675 0.81942 0.09949 1.00000
O6 O 0.27325 0.18058 0.90051 1.00000
O7 O 0.18058 0.27325 0.40051 1.00000
O8 O 0.81942 0.72675 0.59949 1.00000
O9 O 0.54215 0.05963 0.25072 1.00000
O10 O 0.45785 0.94037 0.74928 1.00000
O11 O 0.94037 0.45785 0.24928 1.00000
O12 O 0.05963 0.54215 0.75072 1.00000
O13 O 0.30589 0.87455 0.40427 1.00000
O14 O 0.69411 0.12545 0.59573 1.00000
O15 O 0.12545 0.69411 0.09573 1.00000
O16 O 0.87455 0.30589 0.90427 1.00000
O17 O 0.55000 0.61821 0.01362 1.00000
O18 O 0.45000 0.38179 0.98638 1.00000
O19 O 0.38179 0.45000 0.48638 1.00000
O20 O 0.61821 0.55000 0.51362 1.00000
