K2Te3H4
Alexandria ALEXAlex-ID: agm005671253 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_994_spg2
KTeH TeH2
2023-06-27 07:08:03.096162
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671253).
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 agm005671253
data_agm005671253
_cell_length_a 5.83463
_cell_length_b 10.39196
_cell_length_c 13.86252
_cell_angle_alpha 57.26833
_cell_angle_beta 53.92239
_cell_angle_gamma 43.83916
_cell_volume 460.32564
_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 0.55244 0.20056 0.44962 1.00000
K2 K 0.91449 0.30029 0.86707 1.00000
K3 K 0.44756 0.79944 0.55038 1.00000
K4 K 0.08551 0.69971 0.13293 1.00000
Te1 Te 0.55013 0.17516 0.19380 1.00000
Te2 Te 0.95501 0.75510 0.87263 1.00000
Te3 Te 0.44987 0.82484 0.80620 1.00000
Te4 Te 0.04499 0.24490 0.12737 1.00000
Te5 Te 0.35616 0.65293 0.36204 1.00000
Te6 Te 0.64384 0.34707 0.63796 1.00000
H1 H 0.38370 0.05911 0.04963 1.00000
H2 H 0.04544 0.84015 0.29250 1.00000
H3 H 0.61630 0.94089 0.95037 1.00000
H4 H 0.95456 0.15985 0.70750 1.00000
H5 H 0.89955 0.16368 0.54626 1.00000
H6 H 0.48362 0.48648 0.74536 1.00000
H7 H 0.10045 0.83632 0.45374 1.00000
H8 H 0.51638 0.51352 0.25464 1.00000
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