Er2PuS3
Alexandria ALEXAlex-ID: agm005650129 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_873_spg71
Er2PuS3
2023-08-25 03:47:26.175471
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005650129).
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 agm005650129
data_agm005650129
_cell_length_a 3.88361
_cell_length_b 5.49627
_cell_length_c 6.75864
_cell_angle_alpha 113.99211
_cell_angle_beta 106.72488
_cell_angle_gamma 89.99999
_cell_volume 125.09201
_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
Er1 Er 0.16661 0.66660 0.33320 1.00000
Er2 Er 0.83339 0.33340 0.66680 1.00000
Pu1 Pu 0.50000 0.00000 0.00000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.17027 0.17020 0.34040 1.00000
S3 S 0.82973 0.82980 0.65960 1.00000
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