HoTlCl4
Alexandria ALEXAlex-ID: agm005759159 · 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
ABC4_1453_spg15
HoTlCl4
2023-07-27 23:14:10.774499
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759159).
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 agm005759159
data_agm005759159
_cell_length_a 6.80009
_cell_length_b 8.41524
_cell_length_c 9.62621
_cell_angle_alpha 107.22543
_cell_angle_beta 100.29736
_cell_angle_gamma 113.52245
_cell_volume 453.84831
_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
Ho1 Ho 0.68280 0.93280 0.86559 1.00000
Ho2 Ho 0.31720 0.06720 0.13441 1.00000
Tl1 Tl 0.56765 0.31765 0.63531 1.00000
Tl2 Tl 0.43235 0.68235 0.36469 1.00000
Cl1 Cl 0.06423 0.23317 0.09434 1.00000
Cl2 Cl 0.19850 0.95415 0.34114 1.00000
Cl3 Cl 0.53011 0.86118 0.09434 1.00000
Cl4 Cl 0.64264 0.38698 0.34114 1.00000
Cl5 Cl 0.35736 0.61302 0.65886 1.00000
Cl6 Cl 0.46989 0.13882 0.90566 1.00000
Cl7 Cl 0.80150 0.04585 0.65886 1.00000
Cl8 Cl 0.93577 0.76683 0.90566 1.00000
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