ZrAl2CdH8
Alexandria ALEXAlex-ID: agm007620192 · 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
ABC2D8_25_spg164
AlH3 ZrH2 Cd
2024-02-09 09:50:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007620192).
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 agm007620192
data_agm007620192
_cell_length_a 4.87032
_cell_length_b 5.04367
_cell_length_c 6.64126
_cell_angle_alpha 119.87710
_cell_angle_beta 80.86409
_cell_angle_gamma 108.71251
_cell_volume 133.97857
_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
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.60760 0.73169 0.41635 1.00000
Al2 Al 0.39240 0.26831 0.58365 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
H1 H 0.83704 0.88917 0.64886 1.00000
H2 H 0.66915 0.05973 0.36464 1.00000
H3 H 0.16296 0.11083 0.35114 1.00000
H4 H 0.30166 0.54646 0.24782 1.00000
H5 H 0.69834 0.45354 0.75218 1.00000
H6 H 0.83586 0.51479 0.23420 1.00000
H7 H 0.16414 0.48521 0.76580 1.00000
H8 H 0.33085 0.94027 0.63536 1.00000
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