CaDy2CdHg4
Alexandria ALEXAlex-ID: agm004796551 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_337_spg166
Ca4DyHg5 Ca3Hg4 Dy2CdHg3 DyCdHg
2022-07-18 01:08:44.692408
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004796551).
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 agm004796551
data_agm004796551
_cell_length_a 5.17684
_cell_length_b 5.17684
_cell_length_c 9.05733
_cell_angle_alpha 73.39441
_cell_angle_beta 73.39441
_cell_angle_gamma 60.00000
_cell_volume 198.43785
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Dy1 Dy 0.75555 0.75555 0.73334 1.00000
Dy2 Dy 0.24445 0.24445 0.26666 1.00000
Cd1 Cd 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.37165 0.37165 0.88504 1.00000
Hg2 Hg 0.87720 0.87720 0.36840 1.00000
Hg3 Hg 0.12280 0.12280 0.63160 1.00000
Hg4 Hg 0.62835 0.62835 0.11496 1.00000
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