Tm6Rh2Se3S
Alexandria ALEXAlex-ID: agm004635680 · 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
AB2C3D6_175_spg12
Tm5Rh3 Tm2SeS Tm5Se6 TmRh
2022-06-30 05:56:03.125856
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635680).
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 agm004635680
data_agm004635680
_cell_length_a 6.85173
_cell_length_b 6.85173
_cell_length_c 7.19193
_cell_angle_alpha 99.22897
_cell_angle_beta 99.22897
_cell_angle_gamma 120.09408
_cell_volume 276.64082
_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
Tm1 Tm 0.92578 0.58188 0.77405 1.00000
Tm2 Tm 0.73142 0.73142 0.22670 1.00000
Tm3 Tm 0.07422 0.41812 0.22595 1.00000
Tm4 Tm 0.58188 0.92578 0.77405 1.00000
Tm5 Tm 0.26858 0.26858 0.77330 1.00000
Tm6 Tm 0.41812 0.07422 0.22595 1.00000
Rh1 Rh 0.33258 0.66742 0.00000 1.00000
Rh2 Rh 0.66742 0.33258 0.00000 1.00000
Se1 Se 0.16195 0.83805 0.50000 1.00000
Se2 Se 0.83805 0.16195 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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