PrYS14
Alexandria ALEXAlex-ID: agm066856331 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_334_spg1
PrS18 PrS2 Y2S3
2024-10-15 23:23:05.693168
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066856331).
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 agm066856331
data_agm066856331
_cell_length_a 5.20877
_cell_length_b 5.18617
_cell_length_c 16.56923
_cell_angle_alpha 89.76533
_cell_angle_beta 96.66003
_cell_angle_gamma 91.74299
_cell_volume 444.36797
_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 0.61035 0.64284 0.06628 1.00000
Y1 Y 0.08890 0.17131 0.93442 1.00000
S1 S 0.67292 0.86515 0.42626 1.00000
S2 S 0.15451 0.85744 0.54839 1.00000
S3 S 0.61044 0.14217 0.99609 1.00000
S4 S 0.71480 0.85694 0.54784 1.00000
S5 S 0.08545 0.66376 0.99857 1.00000
S6 S 0.10968 0.86460 0.42673 1.00000
S7 S 0.83275 0.16586 0.77425 1.00000
S8 S 0.78579 0.39650 0.23096 1.00000
S9 S 0.33260 0.85627 0.81494 1.00000
S10 S 0.38963 0.88976 0.20242 1.00000
S11 S 0.97332 0.82640 0.74035 1.00000
S12 S 0.78731 0.90020 0.23253 1.00000
S13 S 0.46381 0.51737 0.85781 1.00000
S14 S 0.38774 0.38344 0.20217 1.00000
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