Pd3SeS2
Alexandria ALEXAlex-ID: agm078618093 · 空间群: P4_2/mbc (#135)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_346_spg135
Pd3Se2S PdS
2025-01-10 05:41:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078618093).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm078618093
data_agm078618093
_cell_length_a 11.43406
_cell_length_b 11.43406
_cell_length_c 6.84578
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 895.00258
_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
Pd1 Pd 0.95381 0.87020 0.50000 1.00000
Pd2 Pd 0.04619 0.12980 0.50000 1.00000
Pd3 Pd 0.87020 0.04619 0.00000 1.00000
Pd4 Pd 0.12980 0.95381 0.00000 1.00000
Pd5 Pd 0.54619 0.37020 0.50000 1.00000
Pd6 Pd 0.45381 0.62980 0.50000 1.00000
Pd7 Pd 0.62980 0.54619 0.00000 1.00000
Pd8 Pd 0.37020 0.45381 0.00000 1.00000
Pd9 Pd 0.38238 0.11762 0.25000 1.00000
Pd10 Pd 0.61762 0.88238 0.75000 1.00000
Pd11 Pd 0.11762 0.61762 0.75000 1.00000
Pd12 Pd 0.88238 0.38238 0.25000 1.00000
Pd13 Pd 0.61762 0.88238 0.25000 1.00000
Pd14 Pd 0.38238 0.11762 0.75000 1.00000
Pd15 Pd 0.88238 0.38238 0.75000 1.00000
Pd16 Pd 0.11762 0.61762 0.25000 1.00000
Pd17 Pd 0.14385 0.25921 0.00000 1.00000
Pd18 Pd 0.85615 0.74079 0.00000 1.00000
Pd19 Pd 0.25921 0.85615 0.50000 1.00000
Pd20 Pd 0.74079 0.14385 0.50000 1.00000
Pd21 Pd 0.35615 0.75921 0.00000 1.00000
Pd22 Pd 0.64385 0.24079 0.00000 1.00000
Pd23 Pd 0.24079 0.35615 0.50000 1.00000
Pd24 Pd 0.75921 0.64385 0.50000 1.00000
Se1 Se 0.59766 0.09766 0.25000 1.00000
Se2 Se 0.40234 0.90234 0.75000 1.00000
Se3 Se 0.09766 0.40234 0.75000 1.00000
Se4 Se 0.90234 0.59766 0.25000 1.00000
Se5 Se 0.40234 0.90234 0.25000 1.00000
Se6 Se 0.59766 0.09766 0.75000 1.00000
Se7 Se 0.90234 0.59766 0.75000 1.00000
Se8 Se 0.09766 0.40234 0.25000 1.00000
S1 S 0.17570 0.10646 0.22546 1.00000
S2 S 0.82430 0.89354 0.77454 1.00000
S3 S 0.10646 0.82430 0.72546 1.00000
S4 S 0.89354 0.17570 0.27454 1.00000
S5 S 0.82430 0.89354 0.22546 1.00000
S6 S 0.17570 0.10646 0.77454 1.00000
S7 S 0.89354 0.17570 0.72546 1.00000
S8 S 0.10646 0.82430 0.27454 1.00000
S9 S 0.32430 0.60646 0.77454 1.00000
S10 S 0.67570 0.39354 0.22546 1.00000
S11 S 0.39354 0.32430 0.27454 1.00000
S12 S 0.60646 0.67570 0.72546 1.00000
S13 S 0.67570 0.39354 0.77454 1.00000
S14 S 0.32430 0.60646 0.22546 1.00000
S15 S 0.60646 0.67570 0.27454 1.00000
S16 S 0.39354 0.32430 0.72546 1.00000
