TbTa(H3Os)2
Alexandria ALEXAlex-ID: agm007805883 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_755_spg15
TaOs7 Ta2H2Os TbH5Os H2
2024-05-29 07:52:18.970481
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007805883).
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 agm007805883
data_agm007805883
_cell_length_a 5.69775
_cell_length_b 5.69775
_cell_length_c 5.90660
_cell_angle_alpha 85.26121
_cell_angle_beta 85.26121
_cell_angle_gamma 89.95619
_cell_volume 190.44151
_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 0.64963 0.35037 0.25000 1.00000
Tb2 Tb 0.35037 0.64963 0.75000 1.00000
Ta1 Ta 0.13578 0.86422 0.25000 1.00000
Ta2 Ta 0.86422 0.13578 0.75000 1.00000
H1 H 0.87000 0.07828 0.09098 1.00000
H2 H 0.92172 0.13000 0.40902 1.00000
H3 H 0.13000 0.92172 0.90902 1.00000
H4 H 0.07828 0.87000 0.59098 1.00000
H5 H 0.64840 0.84414 0.43206 1.00000
H6 H 0.15586 0.35160 0.06794 1.00000
H7 H 0.35160 0.15586 0.56794 1.00000
H8 H 0.84414 0.64840 0.93206 1.00000
H9 H 0.43495 0.66460 0.10748 1.00000
H10 H 0.33540 0.56505 0.39252 1.00000
H11 H 0.56505 0.33540 0.89252 1.00000
H12 H 0.66460 0.43495 0.60748 1.00000
Os1 Os 0.84765 0.67079 0.59932 1.00000
Os2 Os 0.32921 0.15235 0.90068 1.00000
Os3 Os 0.15235 0.32921 0.40068 1.00000
Os4 Os 0.67079 0.84765 0.09932 1.00000
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