Rb3Pr2ScS6
Alexandria ALEXAlex-ID: agm004640468 · 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
RbScS2 RbPrS2
2022-07-02 08:23:34.362109
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004640468).
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 agm004640468
data_agm004640468
_cell_length_a 7.16054
_cell_length_b 7.16054
_cell_length_c 8.05969
_cell_angle_alpha 98.53922
_cell_angle_beta 98.53922
_cell_angle_gamma 120.00186
_cell_volume 341.72945
_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
Rb1 Rb 0.16860 0.83140 0.50000 1.00000
Rb2 Rb 0.83140 0.16860 0.50000 1.00000
Rb3 Rb 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.33353 0.66647 0.00000 1.00000
Pr2 Pr 0.66647 0.33353 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
S1 S 0.93575 0.62405 0.80753 1.00000
S2 S 0.75289 0.75289 0.19300 1.00000
S3 S 0.06425 0.37595 0.19247 1.00000
S4 S 0.62405 0.93575 0.80753 1.00000
S5 S 0.24711 0.24711 0.80700 1.00000
S6 S 0.37595 0.06425 0.19247 1.00000
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