Tl2(CrTe2)3
Alexandria ALEXAlex-ID: agm005604050 · 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
A2B3C6_239_spg12
Tl(CrTe2)2 TlCrTe2
2023-06-12 09:44:26.509455
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604050).
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 agm005604050
data_agm005604050
_cell_length_a 6.91508
_cell_length_b 6.92835
_cell_length_c 8.35421
_cell_angle_alpha 81.93838
_cell_angle_beta 73.67925
_cell_angle_gamma 60.06334
_cell_volume 332.87194
_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 0.16462 0.67076 0.50000 1.00000
Tl2 Tl 0.83538 0.32924 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.32989 0.34022 0.00000 1.00000
Cr3 Cr 0.67011 0.65978 1.00000 1.00000
Te1 Te 0.39629 0.66745 0.81399 1.00000
Te2 Te 0.72814 1.00000 0.81634 1.00000
Te3 Te 0.06374 0.33255 0.81399 1.00000
Te4 Te 0.27186 0.00000 0.18366 1.00000
Te5 Te 0.60371 0.33255 0.18601 1.00000
Te6 Te 0.93626 0.66745 0.18601 1.00000
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