HgRh5Se8
Alexandria ALEXAlex-ID: agm006115220 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_3_spg8
Rh2Se3 RhSe2 Hg
2023-08-11 07:43:08.011787
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115220).
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 agm006115220
data_agm006115220
_cell_length_a 3.73097
_cell_length_b 8.64362
_cell_length_c 9.86596
_cell_angle_alpha 104.41876
_cell_angle_beta 100.89927
_cell_angle_gamma 90.00000
_cell_volume 302.21649
_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
Hg1 Hg 0.49981 0.50024 0.99962 1.00000
Rh1 Rh 0.29744 0.67751 0.59487 1.00000
Rh2 Rh 0.70257 0.32251 0.40514 1.00000
Rh3 Rh 0.34222 0.02604 0.68444 1.00000
Rh4 Rh 0.65783 0.97391 0.31565 1.00000
Rh5 Rh 0.00002 0.99994 0.00004 1.00000
Se1 Se 0.23765 0.15218 0.47531 1.00000
Se2 Se 0.76238 0.84782 0.52476 1.00000
Se3 Se 0.17762 0.49072 0.35524 1.00000
Se4 Se 0.82238 0.50928 0.64476 1.00000
Se5 Se 0.08739 0.82548 0.17478 1.00000
Se6 Se 0.91267 0.17443 0.82535 1.00000
Se7 Se 0.42646 0.85401 0.85292 1.00000
Se8 Se 0.57357 0.14593 0.14713 1.00000
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