ThAsRh3
Alexandria ALEXAlex-ID: agm005808748 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4_spg107
Th2As4Rh7 Th2AsRh6 Th7As12Rh17
2023-07-07 13:12:11.405232
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808748).
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 agm005808748
data_agm005808748
_cell_length_a 4.12126
_cell_length_b 4.12070
_cell_length_c 6.12981
_cell_angle_alpha 70.33541
_cell_angle_beta 70.32937
_cell_angle_gamma 89.98869
_cell_volume 91.55399
_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
Th1 Th 0.38576 0.18922 0.93394 1.00000
As1 As 0.02639 0.82986 0.65235 1.00000
Rh1 Rh 0.64387 0.94738 0.41753 1.00000
Rh2 Rh 0.14388 0.44740 0.41748 1.00000
Rh3 Rh 0.80786 0.61133 0.08984 1.00000
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