Th4Se3N2
Alexandria ALEXAlex-ID: agm005643668 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_33_spg2
ThSe Th2SeN2
2023-06-27 18:59:17.381391
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643668).
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 agm005643668
data_agm005643668
_cell_length_a 3.98383
_cell_length_b 6.95921
_cell_length_c 8.21547
_cell_angle_alpha 74.09480
_cell_angle_beta 75.96829
_cell_angle_gamma 73.36780
_cell_volume 206.53202
_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 0.30916 0.27367 0.10801 1.00000
Th2 Th 0.69084 0.72633 0.89199 1.00000
Th3 Th 0.10998 0.17378 0.60626 1.00000
Th4 Th 0.89002 0.82622 0.39374 1.00000
Se1 Se 0.39228 0.50078 0.71467 1.00000
Se2 Se 0.00000 0.00000 0.00000 1.00000
Se3 Se 0.60772 0.49922 0.28533 1.00000
N1 N 0.30579 0.02168 0.36675 1.00000
N2 N 0.69421 0.97832 0.63325 1.00000
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