CuTe4H4WN
Alexandria ALEXAlex-ID: agm006333330 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4E4_14_spg1
TeH4N CuTe Te2W
2024-02-26 14:07:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006333330).
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 agm006333330
data_agm006333330
_cell_length_a 8.11723
_cell_length_b 6.92789
_cell_length_c 8.97833
_cell_angle_alpha 50.17803
_cell_angle_beta 49.36041
_cell_angle_gamma 57.52642
_cell_volume 287.97152
_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
Cu1 Cu 0.62667 0.66570 0.56003 1.00000
Te1 Te 0.39848 0.70213 0.91098 1.00000
Te2 Te 0.73202 0.06808 0.20283 1.00000
Te3 Te 0.17886 0.46433 0.53125 1.00000
Te4 Te 0.76873 0.25190 0.54414 1.00000
H1 H 0.85746 0.81686 0.87577 1.00000
H2 H 0.07959 0.68502 0.91720 1.00000
H3 H 0.02666 0.54250 0.85668 1.00000
H4 H 0.86133 0.53755 0.10889 1.00000
W1 W 0.51557 0.12048 0.55151 1.00000
N1 N 0.95461 0.64545 0.94094 1.00000
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