TlH2Pd
Alexandria ALEXAlex-ID: agm073530780 · 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
ABC2_14734_spg1
TlH3 TlHPd3 Tl
2025-05-26 20:21:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073530780).
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 agm073530780
data_agm073530780
_cell_length_a 5.22367
_cell_length_b 6.79531
_cell_length_c 5.66619
_cell_angle_alpha 107.97622
_cell_angle_beta 89.65301
_cell_angle_gamma 78.29309
_cell_volume 186.82205
_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
Tl1 Tl 0.22358 0.20967 0.92174 1.00000
Tl2 Tl 0.60812 0.05026 0.31687 1.00000
Tl3 Tl 0.93399 0.65945 0.69456 1.00000
H1 H 0.18454 0.69367 0.19122 1.00000
H2 H 0.39651 0.75936 0.54658 1.00000
H3 H 0.76583 0.43106 0.30440 1.00000
H4 H 0.96412 0.17532 0.49175 1.00000
H5 H 0.58288 0.55899 0.05709 1.00000
H6 H 0.37111 0.41262 0.53823 1.00000
Pd1 Pd 0.88989 0.60426 0.15759 1.00000
Pd2 Pd 0.14570 0.93893 0.47572 1.00000
Pd3 Pd 0.43372 0.50639 0.30424 1.00000
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