Ta2H6Rh
Alexandria ALEXAlex-ID: agm006500537 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1691_spg12
TaH5 TaHRh3 TaH2
2024-04-22 08:34:23.180598
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006500537).
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 agm006500537
data_agm006500537
_cell_length_a 5.45491
_cell_length_b 5.45491
_cell_length_c 5.45491
_cell_angle_alpha 145.76923
_cell_angle_beta 131.32653
_cell_angle_gamma 60.84801
_cell_volume 67.89987
_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
Ta1 Ta 0.66746 0.16746 0.50000 1.00000
Ta2 Ta 0.33254 0.83254 0.50000 1.00000
H1 H 0.42453 0.66813 0.75640 1.00000
H2 H 0.08826 0.33187 0.75640 1.00000
H3 H 0.57547 0.33187 0.24360 1.00000
H4 H 0.23908 0.00000 0.23908 1.00000
H5 H 0.91174 0.66813 0.24360 1.00000
H6 H 0.76092 0.00000 0.76092 1.00000
Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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