Th2C2Br
Alexandria ALEXAlex-ID: agm002201815 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_127_spg15
Th2C3 Th6C5 ThCBr
2018-07-09 12:53:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201815).
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 agm002201815
data_agm002201815
_cell_length_a 4.26462
_cell_length_b 6.70173
_cell_length_c 7.75887
_cell_angle_alpha 100.32255
_cell_angle_beta 105.94008
_cell_angle_gamma 89.99795
_cell_volume 209.49015
_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
C1 C 0.35250 0.52706 0.43928 1.00000
C2 C 0.91320 0.97292 0.56072 1.00000
C3 C 0.64750 0.47294 0.56072 1.00000
C4 C 0.08680 0.02707 0.43928 1.00000
Br1 Br 0.80334 0.24995 0.99996 1.00000
Br2 Br 0.19666 0.75004 0.00004 1.00000
Th1 Th 0.52142 0.85532 0.68298 1.00000
Th2 Th 0.16146 0.35533 0.68302 1.00000
Th3 Th 0.47858 0.14468 0.31702 1.00000
Th4 Th 0.83854 0.64466 0.31698 1.00000
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