Gd(Tl3Te2)3
Alexandria ALEXAlex-ID: agm005284301 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C9_2_spg87
Tl2Te GdTlTe2
2023-05-07 11:11:13.643364
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284301).
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 agm005284301
data_agm005284301
_cell_length_a 9.25736
_cell_length_b 9.25736
_cell_length_c 9.25736
_cell_angle_alpha 122.07000
_cell_angle_beta 122.07000
_cell_angle_gamma 86.45055
_cell_volume 542.29339
_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
Gd1 Gd 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.50000 0.50000 0.00000 1.00000
Tl2 Tl 0.30767 0.80262 0.79430 1.00000
Tl3 Tl 0.00832 0.51337 0.20570 1.00000
Tl4 Tl 0.80262 0.00832 0.49495 1.00000
Tl5 Tl 0.51337 0.30767 0.50505 1.00000
Tl6 Tl 0.69233 0.19738 0.20570 1.00000
Tl7 Tl 0.99168 0.48663 0.79430 1.00000
Tl8 Tl 0.19738 0.99168 0.50505 1.00000
Tl9 Tl 0.48663 0.69233 0.49495 1.00000
Te1 Te 0.23275 0.23275 0.00000 1.00000
Te2 Te 0.76725 0.76725 0.00000 1.00000
Te3 Te 0.32375 0.85105 0.17481 1.00000
Te4 Te 0.67625 0.14895 0.82519 1.00000
Te5 Te 0.85105 0.67625 0.52730 1.00000
Te6 Te 0.14895 0.32375 0.47270 1.00000
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