TaAs(H3Rh)2
Alexandria ALEXAlex-ID: agm007706323 · 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_3318_spg2
TaHRh3 AsH9 TaAs As2Rh
2025-05-29 03:14:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706323).
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 agm007706323
data_agm007706323
_cell_length_a 5.27536
_cell_length_b 5.93139
_cell_length_c 6.64340
_cell_angle_alpha 96.41332
_cell_angle_beta 106.09548
_cell_angle_gamma 112.39595
_cell_volume 179.04880
_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 0.24833 0.20181 0.86815 1.00000
Ta2 Ta 0.75167 0.79819 0.13185 1.00000
As1 As 0.35795 0.66326 0.32046 1.00000
As2 As 0.64205 0.33674 0.67954 1.00000
H1 H 0.14463 0.00944 0.36273 1.00000
H2 H 0.42127 0.59031 0.87279 1.00000
H3 H 0.85537 0.99056 0.63727 1.00000
H4 H 0.57873 0.40969 0.12721 1.00000
H5 H 0.11751 0.18451 0.13426 1.00000
H6 H 0.20628 0.86129 0.71100 1.00000
H7 H 0.88249 0.81549 0.86574 1.00000
H8 H 0.79372 0.13871 0.28900 1.00000
H9 H 0.08725 0.35845 0.65343 1.00000
H10 H 0.14429 0.26219 0.58608 1.00000
H11 H 0.91275 0.64155 0.34657 1.00000
H12 H 0.85571 0.73781 0.41392 1.00000
Rh1 Rh 0.86961 0.31706 0.09529 1.00000
Rh2 Rh 0.57287 0.91973 0.72027 1.00000
Rh3 Rh 0.13039 0.68294 0.90471 1.00000
Rh4 Rh 0.42713 0.08027 0.27973 1.00000
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