K2ZrTe4Au
Alexandria ALEXAlex-ID: agm004770366 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_114_spg70
K(ZrTe2)4 KTeAu K2ZrTe3 K4Zr3Te17
2022-07-15 07:27:34.002189
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004770366).
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 agm004770366
data_agm004770366
_cell_length_a 6.33841
_cell_length_b 8.18146
_cell_length_c 13.11096
_cell_angle_alpha 84.62727
_cell_angle_beta 76.01181
_cell_angle_gamma 67.20940
_cell_volume 608.23133
_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
K1 K 0.18116 0.00000 0.63767 1.00000
K2 K 0.81884 1.00000 0.36233 1.00000
K3 K 0.56884 0.50000 0.86233 1.00000
K4 K 0.93116 0.50000 0.13767 1.00000
Zr1 Zr 0.75000 0.50000 0.50000 1.00000
Zr2 Zr 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.30246 0.77044 0.11691 1.00000
Te2 Te 0.18980 0.22956 0.88309 1.00000
Te3 Te 0.92711 0.77044 0.88309 1.00000
Te4 Te 0.58063 0.22956 0.11691 1.00000
Te5 Te 0.44754 0.72956 0.38309 1.00000
Te6 Te 0.56020 0.27044 0.61691 1.00000
Te7 Te 0.82289 0.72956 0.61691 1.00000
Te8 Te 0.16937 0.27044 0.38309 1.00000
Au1 Au 0.25000 0.50000 0.50000 1.00000
Au2 Au 0.50000 0.00000 0.00000 1.00000
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