Nd4HgCl5
Alexandria ALEXAlex-ID: agm006123771 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_327_spg12
Nd2Cl5 Nd2Cl3 NdHg
2023-10-10 23:00:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006123771).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006123771
data_agm006123771
_cell_length_a 4.00660
_cell_length_b 8.83590
_cell_length_c 9.26458
_cell_angle_alpha 101.42582
_cell_angle_beta 102.48781
_cell_angle_gamma 90.00000
_cell_volume 313.56315
_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
Nd1 Nd 0.66853 0.07439 0.33705 1.00000
Nd2 Nd 0.00382 0.25266 0.00763 1.00000
Nd3 Nd 0.33147 0.92561 0.66295 1.00000
Nd4 Nd 0.99618 0.74734 0.99237 1.00000
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.16655 0.30893 0.33310 1.00000
Cl2 Cl 0.16626 0.83109 0.33252 1.00000
Cl3 Cl 0.83374 0.16891 0.66748 1.00000
Cl4 Cl 0.50000 0.50000 0.00000 1.00000
Cl5 Cl 0.83345 0.69107 0.66690 1.00000
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