Th2Te4I
Alexandria ALEXAlex-ID: agm003459142 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1717_spg44
ThTe3 ThI4 ThTe2
2022-02-20 02:30:56.008173
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459142).
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 agm003459142
data_agm003459142
_cell_length_a 9.65183
_cell_length_b 9.65190
_cell_length_c 9.65145
_cell_angle_alpha 120.78474
_cell_angle_beta 117.92269
_cell_angle_gamma 91.14291
_cell_volume 641.34111
_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
Th1 Th 0.63244 0.37734 0.74496 1.00000
Th2 Th 0.63238 0.88748 0.25504 1.00000
Th3 Th 0.58374 0.35184 0.23186 1.00000
Th4 Th 0.11998 0.35187 0.76814 1.00000
Te1 Te 0.86015 0.15511 0.29494 1.00000
Te2 Te 0.40272 0.63045 0.22777 1.00000
Te3 Te 0.86017 0.56521 0.70507 1.00000
Te4 Te 0.80702 0.11278 0.69424 1.00000
Te5 Te 0.41854 0.11278 0.30576 1.00000
Te6 Te 0.40268 0.17495 0.77222 1.00000
Te7 Te 0.38819 0.59736 0.79074 1.00000
Te8 Te 0.80661 0.59745 0.20926 1.00000
I1 I 0.14186 0.64186 0.50000 1.00000
I2 I 0.19352 0.19352 0.00000 1.00000
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