ErCd(H3Ru)2
Alexandria ALEXAlex-ID: agm007998961 · 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
ABC2D6_1205_spg15
CdH4 ErH5Ru Ru Cd
2024-03-16 00:05:23.927449
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007998961).
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 agm007998961
data_agm007998961
_cell_length_a 6.84344
_cell_length_b 6.84344
_cell_length_c 4.69221
_cell_angle_alpha 90.19007
_cell_angle_beta 90.19007
_cell_angle_gamma 118.03378
_cell_volume 193.96149
_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
Er1 Er 0.35603 0.64397 0.75000 1.00000
Er2 Er 0.64397 0.35603 0.25000 1.00000
Cd1 Cd 0.87550 0.12450 0.75000 1.00000
Cd2 Cd 0.12450 0.87550 0.25000 1.00000
H1 H 0.36808 0.96743 0.92581 1.00000
H2 H 0.03257 0.63192 0.57419 1.00000
H3 H 0.63192 0.03257 0.07419 1.00000
H4 H 0.96743 0.36808 0.42581 1.00000
H5 H 0.34800 0.34173 0.00552 1.00000
H6 H 0.65827 0.65200 0.49448 1.00000
H7 H 0.65200 0.65827 0.99448 1.00000
H8 H 0.34173 0.34800 0.50552 1.00000
H9 H 0.53505 0.16755 0.65888 1.00000
H10 H 0.83245 0.46495 0.84112 1.00000
H11 H 0.46495 0.83245 0.34112 1.00000
H12 H 0.16755 0.53505 0.15888 1.00000
Ru1 Ru 0.12575 0.29010 0.25438 1.00000
Ru2 Ru 0.70990 0.87425 0.24562 1.00000
Ru3 Ru 0.87425 0.70990 0.74562 1.00000
Ru4 Ru 0.29010 0.12575 0.75438 1.00000
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