Cs3ZrSe8
Alexandria ALEXAlex-ID: agm017461948 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_184_spg121
CsSe2 Cs4Zr3Se14
2025-01-03 12:09:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017461948).
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 agm017461948
data_agm017461948
_cell_length_a 8.32711
_cell_length_b 8.32772
_cell_length_c 8.34817
_cell_angle_alpha 104.58002
_cell_angle_beta 111.94414
_cell_angle_gamma 111.89300
_cell_volume 443.83561
_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 0.49966 0.25063 0.75042 1.00000
Cs2 Cs 0.50014 0.75022 0.25037 1.00000
Cs3 Cs 0.00007 0.49995 0.49997 1.00000
Zr1 Zr 0.00006 0.99995 0.99996 1.00000
Se1 Se 0.99998 0.80250 0.22996 1.00000
Se2 Se 0.00031 0.23119 0.80334 1.00000
Se3 Se 0.42797 0.19677 0.19640 1.00000
Se4 Se 0.57258 0.76990 0.77001 1.00000
Se5 Se 0.00014 0.66186 0.94516 1.00000
Se6 Se 0.99974 0.94515 0.66270 1.00000
Se7 Se 0.28261 0.33694 0.33703 1.00000
Se8 Se 0.71674 0.05493 0.05468 1.00000
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