PmU3Tl3Te8
Alexandria ALEXAlex-ID: agm004699331 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D8_25_spg166
U3(TlTe3)2 PmTlTe2
2023-02-24 11:02:15.143273
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004699331).
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 agm004699331
data_agm004699331
_cell_length_a 8.84466
_cell_length_b 8.84486
_cell_length_c 9.72811
_cell_angle_alpha 117.05168
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99924
_cell_volume 560.87993
_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
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
U1 U 0.50000 0.00000 0.50000 1.00000
U2 U 0.50000 0.50000 0.50000 1.00000
U3 U 0.00000 0.50000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.50000 0.00000 1.00000
Tl3 Tl 0.50000 0.50000 0.00000 1.00000
Te1 Te 0.26128 0.52256 0.28394 1.00000
Te2 Te 0.73872 0.47744 0.71606 1.00000
Te3 Te 0.75706 0.51411 0.28309 1.00000
Te4 Te 0.24294 0.48589 0.71691 1.00000
Te5 Te 0.75709 0.02591 0.28313 1.00000
Te6 Te 0.24291 0.97409 0.71687 1.00000
Te7 Te 0.26882 0.02591 0.28313 1.00000
Te8 Te 0.73118 0.97409 0.71687 1.00000
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