Cu2AgTeI8
Alexandria ALEXAlex-ID: agm004875781 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_514_spg12
TeI4 Cu3I4 I AgI
2022-12-21 03:34:59.995444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875781).
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 agm004875781
data_agm004875781
_cell_length_a 8.26704
_cell_length_b 8.70901
_cell_length_c 8.81761
_cell_angle_alpha 58.80464
_cell_angle_beta 62.04486
_cell_angle_gamma 61.66502
_cell_volume 456.55262
_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 0.32532 0.21461 0.13474 1.00000
Cu2 Cu 0.67468 0.78539 0.86526 1.00000
Ag1 Ag 0.50000 0.50000 0.50000 1.00000
Te1 Te 0.00000 0.00000 0.00000 1.00000
I1 I 0.89350 0.54881 0.66418 1.00000
I2 I 0.67723 0.48993 0.15561 1.00000
I3 I 0.10650 0.45119 0.33582 1.00000
I4 I 0.32277 0.51007 0.84439 1.00000
I5 I 0.61465 0.98312 0.26758 1.00000
I6 I 0.38535 0.01688 0.73242 1.00000
I7 I 0.13465 0.98312 0.26758 1.00000
I8 I 0.86535 0.01688 0.73242 1.00000
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