Na2Ce(BiS3)2
Alexandria ALEXAlex-ID: agm034063010 · 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
AB2C2D6_187_spg166
Na3Ce3BiS8 CeS3 Bi2S3 NaBiS2
2024-10-15 22:27:53.628827
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034063010).
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 agm034063010
data_agm034063010
_cell_length_a 7.04578
_cell_length_b 7.04578
_cell_length_c 7.19470
_cell_angle_alpha 80.21002
_cell_angle_beta 80.21002
_cell_angle_gamma 119.61727
_cell_volume 292.21357
_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 0.17030 0.82970 0.00000 1.00000
Na2 Na 0.82970 0.17030 0.00000 1.00000
Ce1 Ce 0.00000 0.00000 0.50000 1.00000
Bi1 Bi 0.66779 0.33221 0.50000 1.00000
Bi2 Bi 0.33221 0.66779 0.50000 1.00000
S1 S 0.76343 0.76343 0.27327 1.00000
S2 S 0.40358 0.07178 0.27358 1.00000
S3 S 0.23657 0.23657 0.72673 1.00000
S4 S 0.07178 0.40358 0.27358 1.00000
S5 S 0.59642 0.92822 0.72642 1.00000
S6 S 0.92822 0.59642 0.72642 1.00000
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