Pr3SeS2
Alexandria ALEXAlex-ID: agm031979321 · 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_4637_spg74
Pr5SeS4 Pr2SeS
2025-02-13 09:19:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031979321).
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 agm031979321
data_agm031979321
_cell_length_a 9.31051
_cell_length_b 9.31051
_cell_length_c 8.33743
_cell_angle_alpha 76.87977
_cell_angle_beta 103.12023
_cell_angle_gamma 154.20768
_cell_volume 305.82439
_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 0.66712 0.33288 0.07008 1.00000
Pr2 Pr 0.33822 0.66178 0.40380 1.00000
Pr3 Pr 0.33288 0.66712 0.92992 1.00000
Pr4 Pr 0.00516 0.99484 0.74938 1.00000
Pr5 Pr 0.99484 0.00516 0.25062 1.00000
Pr6 Pr 0.66178 0.33822 0.59620 1.00000
Se1 Se 0.16634 0.83366 0.33419 1.00000
Se2 Se 0.83366 0.16634 0.66581 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.16847 0.83153 0.83483 1.00000
S4 S 0.83153 0.16847 0.16517 1.00000
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