Ce6Te3Se2S
Alexandria ALEXAlex-ID: agm004635596 · 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
CeSe CeTe CeS
2022-06-30 06:12:54.994073
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635596).
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 agm004635596
data_agm004635596
_cell_length_a 7.41283
_cell_length_b 7.41283
_cell_length_c 7.56449
_cell_angle_alpha 99.39993
_cell_angle_beta 99.39993
_cell_angle_gamma 120.00532
_cell_volume 340.21241
_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 0.92783 0.60469 0.78235 1.00000
Ce2 Ce 0.75151 0.75151 0.22192 1.00000
Ce3 Ce 0.07217 0.39531 0.21765 1.00000
Ce4 Ce 0.60469 0.92783 0.78235 1.00000
Ce5 Ce 0.24849 0.24849 0.77808 1.00000
Ce6 Ce 0.39531 0.07217 0.21765 1.00000
Te1 Te 0.17111 0.82889 0.50000 1.00000
Te2 Te 0.82889 0.17111 0.50000 1.00000
Te3 Te 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.33432 0.66568 0.00000 1.00000
Se2 Se 0.66568 0.33432 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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