CeZn(CuH4)2
Alexandria ALEXAlex-ID: agm007478972 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_204_spg12
Zn8Cu5 CeH3 Cu CuH4
2024-10-22 02:42:48.257358
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007478972).
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 agm007478972
data_agm007478972
_cell_length_a 4.11154
_cell_length_b 5.03808
_cell_length_c 5.76805
_cell_angle_alpha 105.34702
_cell_angle_beta 88.29921
_cell_angle_gamma 116.51122
_cell_volume 102.56163
_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 0.19463 0.06822 0.15587 1.00000
Zn1 Zn 0.65906 0.08284 0.65636 1.00000
Cu1 Cu 0.39826 0.54607 0.81763 1.00000
Cu2 Cu 0.92492 0.59741 0.51576 1.00000
H1 H 0.82754 0.31359 0.26315 1.00000
H2 H 0.30129 0.84492 0.41789 1.00000
H3 H 0.51127 0.60911 0.10478 1.00000
H4 H 0.01859 0.60589 0.80832 1.00000
H5 H 0.66144 0.97429 0.92137 1.00000
H6 H 0.45816 0.46621 0.51503 1.00000
H7 H 0.31515 0.18427 0.80836 1.00000
H8 H 0.88628 0.92295 0.46525 1.00000
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