Na3Pa(SnS3)2
Alexandria ALEXAlex-ID: agm004635260 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
Na3Pa(SnS3)2
2022-06-27 23:59:16.913352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635260).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004635260
data_agm004635260
_cell_length_a 7.17994
_cell_length_b 7.17994
_cell_length_c 6.95531
_cell_angle_alpha 99.99326
_cell_angle_beta 99.99326
_cell_angle_gamma 120.04334
_cell_volume 291.06453
_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
Na1 Na 0.17268 0.82732 0.50000 1.00000
Na2 Na 0.82732 0.17268 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.33461 0.66539 0.00000 1.00000
Sn2 Sn 0.66539 0.33461 0.00000 1.00000
S1 S 0.92302 0.61423 0.77008 1.00000
S2 S 0.76698 0.76698 0.22560 1.00000
S3 S 0.07698 0.38577 0.22992 1.00000
S4 S 0.61423 0.92302 0.77008 1.00000
S5 S 0.23302 0.23302 0.77440 1.00000
S6 S 0.38577 0.07698 0.22992 1.00000
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