K2CrTe4Au
Alexandria ALEXAlex-ID: agm004770367 · 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_489_spg70
K3(CrTe2)5 KTeAu K2Te5
2023-01-22 04:18:13.355753
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004770367).
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 agm004770367
data_agm004770367
_cell_length_a 6.34727
_cell_length_b 7.65733
_cell_length_c 12.87942
_cell_angle_alpha 84.13834
_cell_angle_beta 75.73475
_cell_angle_gamma 65.51486
_cell_volume 552.11919
_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 0.18470 0.00000 0.63061 1.00000
K2 K 0.81530 1.00000 0.36939 1.00000
K3 K 0.56530 0.50000 0.86939 1.00000
K4 K 0.93470 0.50000 0.13061 1.00000
Cr1 Cr 0.75000 0.50000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
Te1 Te 0.26743 0.78753 0.12046 1.00000
Te2 Te 0.17541 0.21247 0.87954 1.00000
Te3 Te 0.94505 0.78753 0.87954 1.00000
Te4 Te 0.61211 0.21247 0.12046 1.00000
Te5 Te 0.48257 0.71247 0.37954 1.00000
Te6 Te 0.57459 0.28753 0.62046 1.00000
Te7 Te 0.80495 0.71247 0.62046 1.00000
Te8 Te 0.13789 0.28753 0.37954 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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