Tc6HgCl8
Alexandria ALEXAlex-ID: agm072016368 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_0_spg148
HgCl Tc TcCl3
2024-10-05 17:57:24.802302
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072016368).
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 agm072016368
data_agm072016368
_cell_length_a 8.48696
_cell_length_b 8.48696
_cell_length_c 8.48696
_cell_angle_alpha 58.98028
_cell_angle_beta 58.98028
_cell_angle_gamma 58.98028
_cell_volume 422.20110
_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
Tc1 Tc 0.30614 0.64916 0.39618 1.00000
Tc2 Tc 0.39618 0.30614 0.64916 1.00000
Tc3 Tc 0.64916 0.39618 0.30614 1.00000
Tc4 Tc 0.69386 0.35084 0.60382 1.00000
Tc5 Tc 0.60382 0.69386 0.35084 1.00000
Tc6 Tc 0.35084 0.60382 0.69386 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.35369 0.35369 0.35369 1.00000
Cl2 Cl 0.64631 0.64631 0.64631 1.00000
Cl3 Cl 0.73625 0.05803 0.55527 1.00000
Cl4 Cl 0.55527 0.73625 0.05803 1.00000
Cl5 Cl 0.05803 0.55527 0.73625 1.00000
Cl6 Cl 0.26375 0.94197 0.44473 1.00000
Cl7 Cl 0.44473 0.26375 0.94197 1.00000
Cl8 Cl 0.94197 0.44473 0.26375 1.00000
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