TbThCCl
Alexandria ALEXAlex-ID: agm005200720 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_347_spg1
Th3C2 Tb2CCl Th2CCl2 Th
2022-07-10 10:00:52.759658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005200720).
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 agm005200720
data_agm005200720
_cell_length_a 3.62522
_cell_length_b 3.63286
_cell_length_c 7.64014
_cell_angle_alpha 89.97804
_cell_angle_beta 103.65127
_cell_angle_gamma 120.20087
_cell_volume 83.66258
_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
Tb1 Tb 0.50769 0.15176 0.67488 1.00000
Th1 Th 0.09317 0.94481 0.05296 1.00000
C1 C 0.29511 0.54519 0.85611 1.00000
Cl1 Cl 0.98193 0.38903 0.38571 1.00000
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