PrPaS4
Alexandria ALEXAlex-ID: agm005806065 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1210_spg11
Pa2S5 Pr2S3
2023-07-31 10:48:07.057104
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806065).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005806065
data_agm005806065
_cell_length_a 6.34082
_cell_length_b 5.61175
_cell_length_c 7.92247
_cell_angle_alpha 90.00000
_cell_angle_beta 108.10299
_cell_angle_gamma 89.99998
_cell_volume 267.95181
_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
Pr1 Pr 0.25741 0.25000 0.06534 1.00000
Pr2 Pr 0.74259 0.75000 0.93466 1.00000
Pa1 Pa 0.25483 0.25000 0.56405 1.00000
Pa2 Pa 0.74517 0.75000 0.43595 1.00000
S1 S 0.57606 0.25000 0.40651 1.00000
S2 S 0.42394 0.75000 0.59349 1.00000
S3 S 0.57285 0.25000 0.88018 1.00000
S4 S 0.42715 0.75000 0.11982 1.00000
S5 S 0.99462 0.00263 0.26981 1.00000
S6 S 0.00538 0.50263 0.73019 1.00000
S7 S 0.99462 0.49737 0.26981 1.00000
S8 S 0.00538 0.99737 0.73019 1.00000
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