Th3SnN3
Alexandria ALEXAlex-ID: agm005994759 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_712_spg12
Th3SnN3
2023-08-06 11:30:39.229597
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994759).
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 agm005994759
data_agm005994759
_cell_length_a 4.00509
_cell_length_b 7.47445
_cell_length_c 10.91114
_cell_angle_alpha 83.17188
_cell_angle_beta 79.42444
_cell_angle_gamma 74.45953
_cell_volume 308.50787
_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 0.12540 0.18369 0.56552 1.00000
Th2 Th 0.87460 0.81631 0.43448 1.00000
Th3 Th 0.34746 0.10384 0.20124 1.00000
Th4 Th 0.65254 0.89616 0.79876 1.00000
Th5 Th 0.87294 0.35610 0.89801 1.00000
Th6 Th 0.12706 0.64390 0.10199 1.00000
Sn1 Sn 0.39202 0.55579 0.66017 1.00000
Sn2 Sn 0.60798 0.44421 0.33983 1.00000
N1 N 0.30681 0.98116 0.40522 1.00000
N2 N 0.69319 0.01884 0.59478 1.00000
N3 N 0.32819 0.32705 0.01657 1.00000
N4 N 0.67181 0.67295 0.98343 1.00000
N5 N 0.93642 0.92916 0.19800 1.00000
N6 N 0.06358 0.07084 0.80200 1.00000
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