CeBi(H3Pd)2
Alexandria ALEXAlex-ID: agm007706045 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
CeH7Pd5 BiPd BiH9 CeH4Pd
2025-05-27 20:12:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706045).
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 agm007706045
data_agm007706045
_cell_length_a 6.30191
_cell_length_b 6.11656
_cell_length_c 6.56167
_cell_angle_alpha 105.77502
_cell_angle_beta 102.80239
_cell_angle_gamma 96.01862
_cell_volume 233.64763
_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
Ce1 Ce 0.76296 0.15264 0.84092 1.00000
Ce2 Ce 0.23704 0.84736 0.15908 1.00000
Bi1 Bi 0.74987 0.62045 0.37606 1.00000
Bi2 Bi 0.25013 0.37955 0.62394 1.00000
H1 H 0.90283 0.56325 0.01149 1.00000
H2 H 0.58944 0.00460 0.43904 1.00000
H3 H 0.09717 0.43675 0.98851 1.00000
H4 H 0.41056 0.99540 0.56096 1.00000
H5 H 0.01829 0.88276 0.82367 1.00000
H6 H 0.54301 0.17204 0.14040 1.00000
H7 H 0.98171 0.11724 0.17633 1.00000
H8 H 0.45699 0.82796 0.85960 1.00000
H9 H 0.62769 0.46079 0.70730 1.00000
H10 H 0.88031 0.28377 0.56916 1.00000
H11 H 0.37231 0.53921 0.29270 1.00000
H12 H 0.11969 0.71623 0.43084 1.00000
Pd1 Pd 0.21852 0.92090 0.68629 1.00000
Pd2 Pd 0.33543 0.32324 0.05226 1.00000
Pd3 Pd 0.78148 0.07910 0.31371 1.00000
Pd4 Pd 0.66457 0.67676 0.94774 1.00000
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