Cs8Na4S
Alexandria ALEXAlex-ID: agm097604147 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_2041_spg8
Cs Na2S Na
2025-06-16 21:42:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097604147).
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 agm097604147
data_agm097604147
_cell_length_a 14.66084
_cell_length_b 14.66084
_cell_length_c 5.14019
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 117.43323
_cell_volume 980.59366
_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
Cs1 Cs 0.36404 0.63596 0.00000 1.00000
Cs2 Cs 0.84767 0.67676 0.00000 1.00000
Cs3 Cs 0.81136 0.18864 0.00000 1.00000
Cs4 Cs 0.32324 0.15233 0.00000 1.00000
Cs5 Cs 0.67676 0.84767 0.00000 1.00000
Cs6 Cs 0.18864 0.81136 0.00000 1.00000
Cs7 Cs 0.15233 0.32324 0.00000 1.00000
Cs8 Cs 0.63596 0.36404 0.00000 1.00000
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.00000 0.50000 0.50000 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.50000 0.00000 0.50000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
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