Sc3In2Cu5S8
Alexandria ALEXAlex-ID: agm009488928 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5D8_1_spg8
InCuS2 InS Sc2S3 Cu
2024-04-24 13:01:37.902542
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009488928).
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 agm009488928
data_agm009488928
_cell_length_a 7.12115
_cell_length_b 7.12115
_cell_length_c 13.95824
_cell_angle_alpha 68.69622
_cell_angle_beta 68.69622
_cell_angle_gamma 30.93733
_cell_volume 337.05137
_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 0.95979 0.95979 0.40564 1.00000
Sc2 Sc 0.66826 0.66826 0.17260 1.00000
Sc3 Sc 0.80708 0.80708 0.78504 1.00000
In1 In 0.01152 0.01152 0.00149 1.00000
In2 In 0.62066 0.62066 0.58949 1.00000
Cu1 Cu 0.28387 0.28387 0.98542 1.00000
Cu2 Cu 0.33846 0.33846 0.59131 1.00000
Cu3 Cu 0.02156 0.02156 0.79944 1.00000
Cu4 Cu 0.20990 0.20990 0.33498 1.00000
Cu5 Cu 0.41631 0.41631 0.24268 1.00000
S1 S 0.42258 0.42258 0.82680 1.00000
S2 S 0.68532 0.68532 0.98328 1.00000
S3 S 0.30431 0.30431 0.14899 1.00000
S4 S 0.19818 0.19818 0.74932 1.00000
S5 S 0.93794 0.93794 0.59399 1.00000
S6 S 0.32412 0.32412 0.42583 1.00000
S7 S 0.60602 0.60602 0.37360 1.00000
S8 S 0.02177 0.02177 0.20360 1.00000
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