ThN4O17
Alexandria ALEXAlex-ID: agm005236503 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C17_0_spg43
NO4 NO2 ThO2
2024-10-06 11:51:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236503).
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 agm005236503
data_agm005236503
_cell_length_a 11.74738
_cell_length_b 11.31778
_cell_length_c 7.90775
_cell_angle_alpha 72.90283
_cell_angle_beta 67.05125
_cell_angle_gamma 40.04593
_cell_volume 622.89594
_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 0.99520 0.00480 0.00480 1.00000
Th2 Th 0.24520 0.25480 0.25480 1.00000
N1 N 0.20458 0.77731 0.30515 1.00000
N2 N 0.71296 0.30515 0.77731 1.00000
N3 N 0.47269 0.04542 0.53704 1.00000
N4 N 0.94485 0.53704 0.04542 1.00000
N5 N 0.45020 0.87605 0.17694 1.00000
N6 N 0.49681 0.17694 0.87605 1.00000
N7 N 0.37395 0.79980 0.75319 1.00000
N8 N 0.07306 0.75319 0.79980 1.00000
O1 O 0.74866 0.40295 0.36841 1.00000
O2 O 0.47998 0.36841 0.40295 1.00000
O3 O 0.84705 0.50134 0.77002 1.00000
O4 O 0.88159 0.77002 0.50134 1.00000
O5 O 0.99284 0.29885 0.37349 1.00000
O6 O 0.33482 0.37349 0.29885 1.00000
O7 O 0.95115 0.25716 0.91518 1.00000
O8 O 0.87651 0.91518 0.25716 1.00000
O9 O 0.32048 0.31201 0.91423 1.00000
O10 O 0.45328 0.91423 0.31201 1.00000
O11 O 0.93799 0.92952 0.79672 1.00000
O12 O 0.33577 0.79672 0.92952 1.00000
O13 O 0.53108 0.70880 0.65640 1.00000
O14 O 0.10372 0.65640 0.70880 1.00000
O15 O 0.54120 0.71892 0.14628 1.00000
O16 O 0.59360 0.14628 0.71892 1.00000
O17 O 0.02428 0.37115 0.07158 1.00000
O18 O 0.53300 0.07158 0.37115 1.00000
O19 O 0.87885 0.22572 0.71700 1.00000
O20 O 0.17842 0.71700 0.22572 1.00000
O21 O 0.11388 0.94466 0.27866 1.00000
O22 O 0.66281 0.27866 0.94466 1.00000
O23 O 0.30534 0.13612 0.58719 1.00000
O24 O 0.97134 0.58719 0.13612 1.00000
O25 O 0.76375 0.23625 0.23625 1.00000
O26 O 0.01375 0.48625 0.48625 1.00000
O27 O 0.34658 0.01269 0.07726 1.00000
O28 O 0.56347 0.07726 0.01269 1.00000
O29 O 0.23731 0.90342 0.68653 1.00000
O30 O 0.17274 0.68653 0.90342 1.00000
O31 O 0.31642 0.67399 0.39827 1.00000
O32 O 0.61131 0.39827 0.67399 1.00000
O33 O 0.57601 0.93358 0.63869 1.00000
O34 O 0.85173 0.63869 0.93358 1.00000
