Pm8PS5
Alexandria ALEXAlex-ID: agm006116686 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_5_spg82
Pm6S5 Pm4PS3 Pm
2023-08-11 05:48:49.665866
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116686).
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 agm006116686
data_agm006116686
_cell_length_a 7.45383
_cell_length_b 7.45382
_cell_length_c 7.45383
_cell_angle_alpha 109.39168
_cell_angle_beta 109.39169
_cell_angle_gamma 109.63040
_cell_volume 318.79629
_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 0.99455 0.74561 0.12090 1.00000
Pm2 Pm 0.25439 0.37529 0.24894 1.00000
Pm3 Pm 0.62232 0.87436 0.38151 1.00000
Pm4 Pm 0.12564 0.50714 0.74795 1.00000
Pm5 Pm 0.75919 0.37768 0.25205 1.00000
Pm6 Pm 0.12635 0.00545 0.75106 1.00000
Pm7 Pm 0.62471 0.87365 0.87910 1.00000
Pm8 Pm 0.49286 0.24081 0.61849 1.00000
P1 P 0.25000 0.75000 0.50000 1.00000
S1 S 0.87468 0.25186 0.87629 1.00000
S2 S 0.74814 0.62442 0.62281 1.00000
S3 S 0.37558 0.99839 0.12371 1.00000
S4 S 0.50000 0.50000 0.00000 1.00000
S5 S 0.00161 0.12532 0.37719 1.00000
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