ScIr2(AuS3)2
Alexandria ALEXAlex-ID: agm030496902 · 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
AB2C2D6_25_spg12
IrAuS2 IrS2 Sc2S3 AuS
2025-03-07 19:53:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030496902).
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}
}
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# CIF generated by HEAS from Alexandria entry agm030496902
data_agm030496902
_cell_length_a 6.29262
_cell_length_b 6.29262
_cell_length_c 7.62927
_cell_angle_alpha 81.08828
_cell_angle_beta 98.91172
_cell_angle_gamma 56.34452
_cell_volume 237.53937
_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 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.65839 0.65839 0.00000 1.00000
Ir2 Ir 0.34161 0.34161 0.00000 1.00000
Au1 Au 0.19872 0.19872 0.50000 1.00000
Au2 Au 0.80128 0.80128 0.50000 1.00000
S1 S 0.44653 0.55347 0.19046 1.00000
S2 S 0.08995 0.27212 0.18064 1.00000
S3 S 0.55347 0.44653 0.80954 1.00000
S4 S 0.72788 0.91005 0.18064 1.00000
S5 S 0.91005 0.72788 0.81936 1.00000
S6 S 0.27212 0.08995 0.81936 1.00000
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