TmBi(H3Pd)2
Alexandria ALEXAlex-ID: agm007807591 · 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
ABC2D6_990_spg15
Tm(HPd)4 BiH9 BiPd TmH3
2025-05-27 20:20:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007807591).
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 agm007807591
data_agm007807591
_cell_length_a 6.04835
_cell_length_b 6.18242
_cell_length_c 7.17379
_cell_angle_alpha 101.07111
_cell_angle_beta 114.62027
_cell_angle_gamma 80.86332
_cell_volume 238.39213
_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
Tm1 Tm 0.50995 0.41103 0.22119 1.00000
Tm2 Tm 0.49005 0.58897 0.77881 1.00000
Bi1 Bi 0.21409 0.01633 0.37798 1.00000
Bi2 Bi 0.78591 0.98367 0.62202 1.00000
H1 H 0.92385 0.34865 0.40593 1.00000
H2 H 0.65272 0.91263 0.97188 1.00000
H3 H 0.07615 0.65135 0.59407 1.00000
H4 H 0.34728 0.08737 0.02812 1.00000
H5 H 0.11358 0.37486 0.14158 1.00000
H6 H 0.76974 0.65514 0.19462 1.00000
H7 H 0.88642 0.62514 0.85842 1.00000
H8 H 0.23026 0.34486 0.80538 1.00000
H9 H 0.35683 0.64496 0.43643 1.00000
H10 H 0.35102 0.67093 0.02697 1.00000
H11 H 0.64317 0.35504 0.56357 1.00000
H12 H 0.64898 0.32907 0.97303 1.00000
Pd1 Pd 0.44863 0.11520 0.82697 1.00000
Pd2 Pd 0.91672 0.46960 0.65034 1.00000
Pd3 Pd 0.55137 0.88480 0.17303 1.00000
Pd4 Pd 0.08328 0.53040 0.34966 1.00000
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