CsTbFeCl6
Alexandria ALEXAlex-ID: agm005100430 · 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
CsFeCl4 CsTb2Cl7 Fe FeCl2
2022-08-12 15:20:08.273788
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100430).
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 agm005100430
data_agm005100430
_cell_length_a 6.77148
_cell_length_b 6.77187
_cell_length_c 7.79502
_cell_angle_alpha 89.93098
_cell_angle_beta 90.05905
_cell_angle_gamma 60.05279
_cell_volume 309.72028
_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 0.00006 0.00010 0.99999 1.00000
Tb1 Tb 0.33372 0.33378 0.49999 1.00000
Fe1 Fe 0.66711 0.66713 0.49999 1.00000
Cl1 Cl 0.98160 0.38662 0.31109 1.00000
Cl2 Cl 0.38657 0.98161 0.68886 1.00000
Cl3 Cl 0.62791 0.39002 0.69176 1.00000
Cl4 Cl 0.98259 0.63018 0.68996 1.00000
Cl5 Cl 0.39002 0.62796 0.30822 1.00000
Cl6 Cl 0.63019 0.98265 0.31004 1.00000
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