Na5Sb(S2Br)2
Alexandria ALEXAlex-ID: agm004680378 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5_22_spg38
NaS2 Na3SbS3 NaSbS2 NaBr
2022-06-22 21:44:10.561891
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004680378).
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 agm004680378
data_agm004680378
_cell_length_a 6.99730
_cell_length_b 6.71204
_cell_length_c 8.43852
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 121.41617
_cell_volume 338.22509
_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 0.08344 0.38208 0.23834 1.00000
Na2 Na 0.40977 0.00000 0.50000 1.00000
Na3 Na 0.08344 0.38208 0.76166 1.00000
Na4 Na 0.70136 0.61792 0.76166 1.00000
Na5 Na 0.70136 0.61792 0.23834 1.00000
Sb1 Sb 0.42426 1.00000 0.00000 1.00000
S1 S 0.62470 1.00000 0.22510 1.00000
S2 S 0.62470 1.00000 0.77490 1.00000
S3 S 0.38812 0.33319 0.00000 1.00000
S4 S 0.05493 0.66681 0.00000 1.00000
Br1 Br 0.96537 0.62117 0.50000 1.00000
Br2 Br 0.34419 0.37883 0.50000 1.00000
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