Cs(ZrTe2)2
Alexandria ALEXAlex-ID: agm003454200 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_972_spg63
Cs(Zr3Te4)3 Cs2ZrTe3 Cs(ZrTe2)4
2022-02-20 07:54:04.877209
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454200).
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 agm003454200
data_agm003454200
_cell_length_a 4.29864
_cell_length_b 7.61501
_cell_length_c 15.03956
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.39439
_cell_volume 472.29133
_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 0.60780 0.21560 0.75000 1.00000
Cs2 Cs 0.39220 0.78440 0.25000 1.00000
Zr1 Zr 0.12683 0.25366 0.43602 1.00000
Zr2 Zr 0.87317 0.74634 0.93602 1.00000
Zr3 Zr 0.12683 0.25366 0.06398 1.00000
Zr4 Zr 0.87317 0.74634 0.56398 1.00000
Te1 Te 0.76168 0.52335 0.10023 1.00000
Te2 Te 0.76168 0.52335 0.39977 1.00000
Te3 Te 0.23832 0.47665 0.89977 1.00000
Te4 Te 0.23832 0.47665 0.60023 1.00000
Te5 Te 0.90483 0.80965 0.75000 1.00000
Te6 Te 0.09517 0.19035 0.25000 1.00000
Te7 Te 0.50000 0.00000 0.00000 1.00000
Te8 Te 0.50000 0.00000 0.50000 1.00000
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