TePd4S
Alexandria ALEXAlex-ID: agm003735720 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1984_spg15
Pd16S7 Te7Pd20 PdS
2022-04-19 05:30:01.214730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003735720).
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 agm003735720
data_agm003735720
_cell_length_a 5.15134
_cell_length_b 5.30353
_cell_length_c 9.00774
_cell_angle_alpha 105.50426
_cell_angle_beta 104.95512
_cell_angle_gamma 95.43379
_cell_volume 225.53728
_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
Te1 Te 0.38499 0.63499 0.26997 1.00000
Te2 Te 0.61501 0.36501 0.73003 1.00000
Pd1 Pd 0.28606 0.91154 0.55815 1.00000
Pd2 Pd 0.00992 0.77464 0.06102 1.00000
Pd3 Pd 0.22791 0.35339 0.44185 1.00000
Pd4 Pd 0.44890 0.71362 0.93898 1.00000
Pd5 Pd 0.71394 0.08846 0.44185 1.00000
Pd6 Pd 0.77209 0.64661 0.55815 1.00000
Pd7 Pd 0.99008 0.22536 0.93898 1.00000
Pd8 Pd 0.55110 0.28638 0.06102 1.00000
S1 S 0.85972 0.10972 0.21943 1.00000
S2 S 0.14028 0.89028 0.78057 1.00000
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