Rb3ErS3
Alexandria ALEXAlex-ID: agm005891237 · 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
AB3C3_326_spg12
RbErS2 Rb2S
2023-08-06 19:56:19.723333
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005891237).
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 agm005891237
data_agm005891237
_cell_length_a 8.44344
_cell_length_b 8.44344
_cell_length_c 8.17915
_cell_angle_alpha 95.57960
_cell_angle_beta 95.57959
_cell_angle_gamma 114.48240
_cell_volume 522.03977
_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 0.61993 0.61993 0.36310 1.00000
Rb2 Rb 0.18428 0.81572 0.50000 1.00000
Rb3 Rb 0.81572 0.18428 0.50000 1.00000
Rb4 Rb 0.25121 0.74879 1.00000 1.00000
Rb5 Rb 0.74879 0.25121 0.00000 1.00000
Rb6 Rb 0.38007 0.38007 0.63690 1.00000
Er1 Er 0.82171 0.82171 0.85842 1.00000
Er2 Er 0.17829 0.17829 0.14158 1.00000
S1 S 0.90243 0.90243 0.18458 1.00000
S2 S 0.83620 0.54432 0.72813 1.00000
S3 S 0.54432 0.83620 0.72813 1.00000
S4 S 0.16380 0.45568 0.27187 1.00000
S5 S 0.45568 0.16380 0.27187 1.00000
S6 S 0.09757 0.09757 0.81542 1.00000
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