Pm3Er(PuS3)2
Alexandria ALEXAlex-ID: agm034864604 · 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_329_spg12
Er2PuS3 Pm2PuS3
2024-11-27 06:02:42.230769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034864604).
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 agm034864604
data_agm034864604
_cell_length_a 8.90314
_cell_length_b 8.90314
_cell_length_c 7.97785
_cell_angle_alpha 76.78764
_cell_angle_beta 103.21236
_cell_angle_gamma 154.24005
_cell_volume 267.16883
_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
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Pm2 Pm 0.83231 0.16769 0.66657 1.00000
Pm3 Pm 0.16769 0.83231 0.33343 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Pu1 Pu 0.83399 0.16601 0.16609 1.00000
Pu2 Pu 0.16601 0.83399 0.83391 1.00000
S1 S 0.33727 0.66273 0.41371 1.00000
S2 S 0.66867 0.33133 0.07883 1.00000
S3 S 0.66273 0.33727 0.58629 1.00000
S4 S 0.00053 0.99947 0.74005 1.00000
S5 S 0.99947 0.00053 0.25995 1.00000
S6 S 0.33133 0.66867 0.92117 1.00000
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