Ce6Se5S
Alexandria ALEXAlex-ID: agm003676499 · 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
AB5C6_83_spg12
CeSe CeS
2022-04-10 04:17:49.264310
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676499).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003676499
data_agm003676499
_cell_length_a 7.21907
_cell_length_b 7.21964
_cell_length_c 7.22157
_cell_angle_alpha 60.00885
_cell_angle_beta 80.39104
_cell_angle_gamma 70.49219
_cell_volume 307.27194
_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
Ce1 Ce 0.75710 0.08072 0.32422 1.00000
Ce2 Ce 0.24290 0.59506 0.32422 1.00000
Ce3 Ce 0.24585 0.24184 1.00000 1.00000
Ce4 Ce 0.75415 0.75816 0.00000 1.00000
Ce5 Ce 0.75710 0.40494 0.67578 1.00000
Ce6 Ce 0.24290 0.91928 0.67578 1.00000
Se1 Se 0.50000 0.17062 0.65875 1.00000
Se2 Se 1.00000 0.33403 0.33194 1.00000
Se3 Se 0.50000 0.50000 0.00000 1.00000
Se4 Se 0.00000 0.66597 0.66806 1.00000
Se5 Se 0.50000 0.82938 0.34125 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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