CsTl2InI5
Alexandria ALEXAlex-ID: agm005162913 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
CsInI4 TlI CsI InI
2023-01-07 23:55:58.810601
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005162913).
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 agm005162913
data_agm005162913
_cell_length_a 5.47526
_cell_length_b 11.88893
_cell_length_c 13.91153
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.31280
_cell_volume 881.23562
_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
Cs1 Cs 0.80400 0.60801 0.52729 1.00000
Cs2 Cs 0.19600 0.39199 0.02729 1.00000
Tl1 Tl 0.86581 0.73162 0.84347 1.00000
Tl2 Tl 0.13215 0.26430 0.67976 1.00000
Tl3 Tl 0.13419 0.26838 0.34347 1.00000
Tl4 Tl 0.86785 0.73570 0.17976 1.00000
In1 In 0.51316 0.02632 0.93031 1.00000
In2 In 0.48684 0.97368 0.43031 1.00000
I1 I 0.35950 0.71901 0.01505 1.00000
I2 I 0.63539 0.27078 0.85619 1.00000
I3 I 0.45577 0.91153 0.74599 1.00000
I4 I 0.27352 0.54703 0.72191 1.00000
I5 I 0.99149 0.98299 0.50398 1.00000
I6 I 0.64050 0.28099 0.51505 1.00000
I7 I 0.36461 0.72922 0.35619 1.00000
I8 I 0.54423 0.08847 0.24599 1.00000
I9 I 0.72648 0.45297 0.22191 1.00000
I10 I 0.00851 0.01701 0.00398 1.00000
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