Ac6SiPt2Cl3
Alexandria ALEXAlex-ID: agm004597802 · 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
AB2C3D6_214_spg12
Ac3Pt2 Ac2SiCl Ac7Pt3 AcCl3
2022-06-29 18:39:22.562139
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004597802).
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 agm004597802
data_agm004597802
_cell_length_a 4.39672
_cell_length_b 9.03231
_cell_length_c 10.62125
_cell_angle_alpha 103.21674
_cell_angle_beta 101.94528
_cell_angle_gamma 90.00000
_cell_volume 401.23614
_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
Ac1 Ac 0.34259 0.91214 0.68518 1.00000
Ac2 Ac 0.67882 0.56207 0.35765 1.00000
Ac3 Ac 0.65741 0.08786 0.31482 1.00000
Ac4 Ac 0.01877 0.24679 0.03753 1.00000
Ac5 Ac 0.98123 0.75321 0.96247 1.00000
Ac6 Ac 0.32118 0.43793 0.64235 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Pt1 Pt 0.82814 0.67329 0.65629 1.00000
Pt2 Pt 0.17186 0.32671 0.34371 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
Cl2 Cl 0.86739 0.20684 0.73479 1.00000
Cl3 Cl 0.13261 0.79316 0.26521 1.00000
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