In2Pt4S5
Alexandria ALEXAlex-ID: agm012000674 · 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
A2B4C5_369_spg12
In2Pt3 PtS In2S3
2024-06-06 02:43:11.303314
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012000674).
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 agm012000674
data_agm012000674
_cell_length_a 3.72974
_cell_length_b 6.03662
_cell_length_c 11.10741
_cell_angle_alpha 90.33243
_cell_angle_beta 90.01287
_cell_angle_gamma 107.95627
_cell_volume 237.89788
_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
In1 In 0.45689 0.91286 0.72858 1.00000
In2 In 0.54311 0.08714 0.27142 1.00000
Pt1 Pt 0.32963 0.66051 0.38956 1.00000
Pt2 Pt 0.93396 0.86739 0.10727 1.00000
Pt3 Pt 0.67037 0.33949 0.61044 1.00000
Pt4 Pt 0.06604 0.13261 0.89273 1.00000
S1 S 0.78967 0.58041 0.25428 1.00000
S2 S 0.21033 0.41959 0.74572 1.00000
S3 S 0.87391 0.74895 0.51955 1.00000
S4 S 0.50000 0.00000 0.00000 1.00000
S5 S 0.12609 0.25105 0.48045 1.00000
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