Pr2YS3
Alexandria ALEXAlex-ID: agm005643165 · 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
AB2C3_23_spg12
Pr4YS5 PrY4S5
2023-08-25 04:29:51.359692
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643165).
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 agm005643165
data_agm005643165
_cell_length_a 6.99166
_cell_length_b 6.99166
_cell_length_c 7.03520
_cell_angle_alpha 99.52497
_cell_angle_beta 99.52498
_cell_angle_gamma 120.13116
_cell_volume 280.60511
_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 0.83334 0.16666 0.50000 1.00000
Pr2 Pr 0.33333 0.66667 0.00000 1.00000
Pr3 Pr 0.17138 0.82862 0.50000 1.00000
Pr4 Pr 0.49529 0.50471 0.50000 1.00000
Y1 Y 0.99975 0.00025 1.00000 1.00000
Y2 Y 0.66691 0.33309 0.00000 1.00000
S1 S 0.59875 0.93208 0.76479 1.00000
S2 S 0.06792 0.40125 0.23521 1.00000
S3 S 0.90984 0.58694 0.76059 1.00000
S4 S 0.25361 0.24317 0.76058 1.00000
S5 S 0.41306 0.09016 0.23941 1.00000
S6 S 0.75683 0.74639 0.23941 1.00000
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