Sm2Tl(PN3)2
Alexandria ALEXAlex-ID: agm004576337 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_23_spg12
SmPN3 Tl
2022-06-24 07:55:09.326225
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576337).
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 agm004576337
data_agm004576337
_cell_length_a 6.49130
_cell_length_b 6.49422
_cell_length_c 6.58291
_cell_angle_alpha 116.21311
_cell_angle_beta 89.93464
_cell_angle_gamma 60.07429
_cell_volume 206.83385
_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
Sm1 Sm 0.82333 0.35342 0.80336 1.00000
Sm2 Sm 0.17667 0.64658 0.19664 1.00000
Tl1 Tl 0.50000 0.00000 0.50000 1.00000
P1 P 0.15669 0.68766 0.75418 1.00000
P2 P 0.84331 0.31234 0.24582 1.00000
N1 N 0.40239 0.59961 0.83329 1.00000
N2 N 0.00048 0.40170 0.16752 1.00000
N3 N 0.07061 0.85989 0.62732 1.00000
N4 N 0.99952 0.59830 0.83248 1.00000
N5 N 0.92939 0.14011 0.37268 1.00000
N6 N 0.59761 0.40039 0.16671 1.00000
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