UZn(H3Pd)2
Alexandria ALEXAlex-ID: agm007458074 · 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_675_spg15
U4H15 ZnHPd2 H4Pd ZnPd
2025-05-27 05:44:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007458074).
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 agm007458074
data_agm007458074
_cell_length_a 5.64613
_cell_length_b 6.31093
_cell_length_c 6.32704
_cell_angle_alpha 109.53865
_cell_angle_beta 101.10198
_cell_angle_gamma 101.10676
_cell_volume 200.27388
_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
U1 U 0.75049 0.16599 0.83267 1.00000
U2 U 0.24951 0.83401 0.16733 1.00000
Zn1 Zn 0.75015 0.67841 0.32214 1.00000
Zn2 Zn 0.24985 0.32159 0.67786 1.00000
H1 H 0.87657 0.55934 0.01372 1.00000
H2 H 0.62244 0.98949 0.44056 1.00000
H3 H 0.12343 0.44066 0.98628 1.00000
H4 H 0.37756 0.01051 0.55944 1.00000
H5 H 0.92333 0.82620 0.81895 1.00000
H6 H 0.57777 0.18192 0.17214 1.00000
H7 H 0.07667 0.17380 0.18105 1.00000
H8 H 0.42223 0.81808 0.82786 1.00000
H9 H 0.55772 0.40329 0.66119 1.00000
H10 H 0.94235 0.33974 0.59688 1.00000
H11 H 0.44228 0.59671 0.33881 1.00000
H12 H 0.05765 0.66026 0.40312 1.00000
Pd1 Pd 0.15028 0.89588 0.68407 1.00000
Pd2 Pd 0.34982 0.31575 0.10245 1.00000
Pd3 Pd 0.84972 0.10412 0.31593 1.00000
Pd4 Pd 0.65018 0.68425 0.89755 1.00000
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