Sc8Ge5S3
Alexandria ALEXAlex-ID: agm009587102 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C8_3_spg166
Sc3GeS2 ScGe
2024-04-06 15:06:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009587102).
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 agm009587102
data_agm009587102
_cell_length_a 7.78684
_cell_length_b 7.78684
_cell_length_c 7.78684
_cell_angle_alpha 57.79538
_cell_angle_beta 57.79538
_cell_angle_gamma 57.79538
_cell_volume 316.96099
_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
Sc1 Sc 0.75618 0.25180 0.25180 1.00000
Sc2 Sc 0.25180 0.75618 0.25180 1.00000
Sc3 Sc 0.25180 0.25180 0.75618 1.00000
Sc4 Sc 0.75206 0.75206 0.75206 1.00000
Sc5 Sc 0.24382 0.74820 0.74820 1.00000
Sc6 Sc 0.74820 0.24382 0.74820 1.00000
Sc7 Sc 0.74820 0.74820 0.24382 1.00000
Sc8 Sc 0.24794 0.24794 0.24794 1.00000
Ge1 Ge 0.50000 0.00000 0.50000 1.00000
Ge2 Ge 0.00000 0.50000 0.50000 1.00000
Ge3 Ge 0.00000 0.00000 0.00000 1.00000
Ge4 Ge 0.50000 0.50000 0.00000 1.00000
Ge5 Ge 0.50000 0.50000 0.50000 1.00000
S1 S 0.00000 0.00000 0.50000 1.00000
S2 S 0.50000 0.00000 0.00000 1.00000
S3 S 0.00000 0.50000 0.00000 1.00000
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