Tb2H5C2
Alexandria ALEXAlex-ID: agm007140318 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_209_spg46
TbH3 TbH2 C
2024-01-27 16:52:01.411564
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007140318).
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 agm007140318
data_agm007140318
_cell_length_a 8.19536
_cell_length_b 8.19536
_cell_length_c 8.19536
_cell_angle_alpha 155.55334
_cell_angle_beta 131.58778
_cell_angle_gamma 54.96242
_cell_volume 169.56677
_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
Tb1 Tb 0.91693 0.37949 0.53744 1.00000
Tb2 Tb 0.64719 0.12629 0.52090 1.00000
Tb3 Tb 0.39462 0.87371 0.52090 1.00000
Tb4 Tb 0.15795 0.62051 0.53744 1.00000
H1 H 0.52802 0.50020 0.52859 1.00000
H2 H 0.02840 0.49980 0.02782 1.00000
H3 H 0.52802 0.99942 0.02782 1.00000
H4 H 0.02840 0.00058 0.52859 1.00000
H5 H 0.78292 0.94125 0.84167 1.00000
H6 H 0.83208 0.61802 0.21406 1.00000
H7 H 0.59604 0.38198 0.21406 1.00000
H8 H 0.90042 0.05875 0.84167 1.00000
H9 H 0.27491 0.25213 0.52704 1.00000
H10 H 0.27491 0.74787 0.02278 1.00000
C1 C 0.63154 0.74662 0.88492 1.00000
C2 C 0.13830 0.25338 0.88492 1.00000
C3 C 0.95234 0.00000 0.95234 1.00000
C4 C 0.38392 0.50000 0.88392 1.00000
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