Tl4TeI2
Alexandria ALEXAlex-ID: agm003454151 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_20_spg63
Tl5Te2I TlI
2022-02-20 03:15:57.071854
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454151).
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 agm003454151
data_agm003454151
_cell_length_a 4.80346
_cell_length_b 8.95149
_cell_length_c 15.17489
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.56345
_cell_volume 628.56800
_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
Tl1 Tl 0.78496 0.56991 0.13684 1.00000
Tl2 Tl 0.78496 0.56991 0.36316 1.00000
Tl3 Tl 0.21504 0.43009 0.86316 1.00000
Tl4 Tl 0.21504 0.43009 0.63684 1.00000
Tl5 Tl 0.98321 0.96642 0.75000 1.00000
Tl6 Tl 0.01679 0.03358 0.25000 1.00000
Tl7 Tl 0.50000 0.00000 0.00000 1.00000
Tl8 Tl 0.50000 0.00000 0.50000 1.00000
Te1 Te 0.61017 0.22033 0.75000 1.00000
Te2 Te 0.38983 0.77967 0.25000 1.00000
I1 I 0.13566 0.27133 0.43944 1.00000
I2 I 0.86434 0.72867 0.93944 1.00000
I3 I 0.13566 0.27133 0.06056 1.00000
I4 I 0.86434 0.72867 0.56056 1.00000
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