CsK2NbTe4
Alexandria ALEXAlex-ID: agm004774635 · 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
ABC2D4_368_spg23
K3NbTe4 Cs3NbTe4
2022-07-14 08:48:42.541074
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004774635).
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 agm004774635
data_agm004774635
_cell_length_a 8.94912
_cell_length_b 7.97353
_cell_length_c 7.97353
_cell_angle_alpha 74.95660
_cell_angle_beta 55.86278
_cell_angle_gamma 55.86278
_cell_volume 388.50764
_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 0.00000 0.00000 0.00000 1.00000
K1 K 0.50000 0.74960 0.25040 1.00000
K2 K 0.50000 0.25040 0.74960 1.00000
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Te1 Te 0.65465 0.52088 0.82458 1.00000
Te2 Te 0.34535 0.17542 0.47912 1.00000
Te3 Te 0.00010 0.47912 0.17542 1.00000
Te4 Te 0.99990 0.82458 0.52088 1.00000
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