TaH12Rh5
Alexandria ALEXAlex-ID: agm006550643 · 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
AB5C12_232_spg2
TaHRh3 H8Rh3 H2
2024-02-26 10:35:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006550643).
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 agm006550643
data_agm006550643
_cell_length_a 4.60885
_cell_length_b 5.52598
_cell_length_c 7.81026
_cell_angle_alpha 105.15433
_cell_angle_beta 91.31025
_cell_angle_gamma 127.16751
_cell_volume 148.71057
_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 0.50000 0.00000 0.50000 1.00000
H1 H 0.08651 0.80387 0.11721 1.00000
H2 H 0.91349 0.19613 0.88279 1.00000
H3 H 0.40704 0.19603 0.88560 1.00000
H4 H 0.59296 0.80397 0.11440 1.00000
H5 H 0.48467 0.37864 0.16902 1.00000
H6 H 0.51533 0.62136 0.83098 1.00000
H7 H 0.94770 0.55814 0.36806 1.00000
H8 H 0.05230 0.44186 0.63194 1.00000
H9 H 0.35527 0.28285 0.51372 1.00000
H10 H 0.64473 0.71715 0.48628 1.00000
H11 H 0.04690 0.29179 0.19705 1.00000
H12 H 0.95310 0.70821 0.80295 1.00000
Rh1 Rh 0.84161 0.78265 0.30862 1.00000
Rh2 Rh 0.15839 0.21735 0.69138 1.00000
Rh3 Rh 0.38963 0.86793 0.78128 1.00000
Rh4 Rh 0.61037 0.13207 0.21872 1.00000
Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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