Cs2TlGeCl5
Alexandria ALEXAlex-ID: agm005149591 · 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
TlCl CsGeCl3 CsCl
2023-01-21 11:48:36.866347
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149591).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005149591
data_agm005149591
_cell_length_a 5.22904
_cell_length_b 9.77561
_cell_length_c 13.61282
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.51278
_cell_volume 670.49808
_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 0.85101 0.70202 0.83869 1.00000
Cs2 Cs 0.10467 0.20934 0.68906 1.00000
Cs3 Cs 0.14899 0.29798 0.33869 1.00000
Cs4 Cs 0.89533 0.79066 0.18906 1.00000
Tl1 Tl 0.79337 0.58673 0.54466 1.00000
Tl2 Tl 0.20663 0.41327 0.04466 1.00000
Ge1 Ge 0.53341 0.06683 0.94160 1.00000
Ge2 Ge 0.46659 0.93317 0.44160 1.00000
Cl1 Cl 0.36307 0.72613 0.01514 1.00000
Cl2 Cl 0.65451 0.30903 0.87840 1.00000
Cl3 Cl 0.48415 0.96831 0.78182 1.00000
Cl4 Cl 0.28711 0.57422 0.67560 1.00000
Cl5 Cl 0.97368 0.94736 0.45900 1.00000
Cl6 Cl 0.63693 0.27387 0.51514 1.00000
Cl7 Cl 0.34549 0.69097 0.37840 1.00000
Cl8 Cl 0.51585 0.03169 0.28182 1.00000
Cl9 Cl 0.71289 0.42578 0.17560 1.00000
Cl10 Cl 0.02632 0.05264 0.95900 1.00000
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