TiZn2H8Pd
Alexandria ALEXAlex-ID: agm007406903 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_363_spg12
Zn2Pd TiH2 H2
2024-08-14 10:01:30.252051
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007406903).
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 agm007406903
data_agm007406903
_cell_length_a 5.40366
_cell_length_b 5.21138
_cell_length_c 5.21638
_cell_angle_alpha 115.89462
_cell_angle_beta 117.14653
_cell_angle_gamma 94.35461
_cell_volume 110.42377
_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
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Zn1 Zn 0.46990 0.63975 0.82642 1.00000
Zn2 Zn 0.53010 0.36025 0.17358 1.00000
H1 H 0.86320 0.77394 0.09258 1.00000
H2 H 0.28076 0.74044 0.54038 1.00000
H3 H 0.13680 0.22606 0.90742 1.00000
H4 H 0.26821 0.79140 0.01950 1.00000
H5 H 0.73179 0.20860 0.98050 1.00000
H6 H 0.26551 0.25040 0.47498 1.00000
H7 H 0.73449 0.74960 0.52502 1.00000
H8 H 0.71924 0.25956 0.45962 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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