Pr6Ge3S2I
Alexandria ALEXAlex-ID: agm004595079 · 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
AB2C3D6_28_spg12
Pr3GeS2 Pr2GeS Pr3GeI3 Pr4Ge3
2022-06-29 21:50:27.956352
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004595079).
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 agm004595079
data_agm004595079
_cell_length_a 4.31913
_cell_length_b 8.66907
_cell_length_c 9.62710
_cell_angle_alpha 102.47875
_cell_angle_beta 102.96300
_cell_angle_gamma 90.00000
_cell_volume 342.53603
_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 0.32311 0.91130 0.64623 1.00000
Pr2 Pr 0.66711 0.58544 0.33422 1.00000
Pr3 Pr 0.67689 0.08870 0.35377 1.00000
Pr4 Pr 0.00252 0.27530 0.00504 1.00000
Pr5 Pr 0.99748 0.72470 0.99496 1.00000
Pr6 Pr 0.33289 0.41456 0.66578 1.00000
Ge1 Ge 0.50000 0.50000 0.00000 1.00000
Ge2 Ge 0.83740 0.16735 0.67481 1.00000
Ge3 Ge 0.16260 0.83265 0.32519 1.00000
S1 S 0.83132 0.66459 0.66263 1.00000
S2 S 0.16868 0.33541 0.33737 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
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