Sc5PS4
Alexandria ALEXAlex-ID: agm065808397 · 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
AB4C5_62_spg12
Sc4PS3 ScS
2025-01-03 08:42:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065808397).
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 agm065808397
data_agm065808397
_cell_length_a 6.43094
_cell_length_b 6.43094
_cell_length_c 9.06554
_cell_angle_alpha 61.90892
_cell_angle_beta 118.09108
_cell_angle_gamma 146.52701
_cell_volume 180.06198
_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 0.19481 0.80519 0.29513 1.00000
Sc2 Sc 0.80519 0.19481 0.70487 1.00000
Sc3 Sc 0.40324 0.59676 0.09643 1.00000
Sc4 Sc 0.00000 0.00000 0.50000 1.00000
Sc5 Sc 0.59676 0.40324 0.90357 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
S1 S 0.60090 0.39910 0.40329 1.00000
S2 S 0.19893 0.80107 0.79871 1.00000
S3 S 0.80107 0.19893 0.20129 1.00000
S4 S 0.39910 0.60090 0.59671 1.00000
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