Ce6GeP2S3
Alexandria ALEXAlex-ID: agm044785801 · 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_175_spg12
Ce2PS Ce4PS3 CeGe
2025-03-02 01:14:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044785801).
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 agm044785801
data_agm044785801
_cell_length_a 7.09664
_cell_length_b 7.09664
_cell_length_c 7.05407
_cell_angle_alpha 80.34515
_cell_angle_beta 99.65485
_cell_angle_gamma 60.00839
_cell_volume 289.86912
_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
Ce1 Ce 0.42359 0.91600 0.25197 1.00000
Ce2 Ce 0.25561 0.74439 0.74828 1.00000
Ce3 Ce 0.57641 0.08400 0.74803 1.00000
Ce4 Ce 0.08400 0.57641 0.25197 1.00000
Ce5 Ce 0.74439 0.25561 0.25172 1.00000
Ce6 Ce 0.91600 0.42359 0.74803 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
P1 P 0.33320 0.33320 0.00000 1.00000
P2 P 0.66680 0.66680 0.00000 1.00000
S1 S 0.16466 0.16466 0.50000 1.00000
S2 S 0.83534 0.83534 0.50000 1.00000
S3 S 0.50000 0.50000 0.50000 1.00000
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