CsTbVCl6
Alexandria ALEXAlex-ID: agm005100393 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
CsV4Cl11 CsTb2Cl7 Cs3TbCl6 V
2022-08-14 10:48:41.472880
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100393).
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 agm005100393
data_agm005100393
_cell_length_a 6.70153
_cell_length_b 6.70160
_cell_length_c 7.93718
_cell_angle_alpha 90.00094
_cell_angle_beta 90.00085
_cell_angle_gamma 59.99953
_cell_volume 308.70755
_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 0.99997 0.00001 0.99999 1.00000
Tb1 Tb 0.33330 0.33335 0.49999 1.00000
V1 V 0.66665 0.66666 0.49999 1.00000
Cl1 Cl 0.98119 0.37884 0.31391 1.00000
Cl2 Cl 0.37881 0.98122 0.68607 1.00000
Cl3 Cl 0.63992 0.37885 0.68607 1.00000
Cl4 Cl 0.98117 0.63996 0.68607 1.00000
Cl5 Cl 0.37882 0.63996 0.31391 1.00000
Cl6 Cl 0.63993 0.98120 0.31391 1.00000
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