Ac3PtI3
Alexandria ALEXAlex-ID: agm044139727 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_119_spg176
Ac2PtI Ac AcI3
2025-02-26 21:30:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044139727).
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 agm044139727
data_agm044139727
_cell_length_a 10.00680
_cell_length_b 4.41508
_cell_length_c 13.45705
_cell_angle_alpha 90.00000
_cell_angle_beta 92.16934
_cell_angle_gamma 90.00000
_cell_volume 594.11789
_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 0.17705 0.25000 0.37428 1.00000
Ac2 Ac 0.82295 0.75000 0.62572 1.00000
Ac3 Ac 0.58510 0.25000 0.38996 1.00000
Ac4 Ac 0.41490 0.75000 0.61004 1.00000
Ac5 Ac 0.63015 0.25000 0.84902 1.00000
Ac6 Ac 0.36985 0.75000 0.15098 1.00000
Pt1 Pt 0.62181 0.25000 0.62480 1.00000
Pt2 Pt 0.37819 0.75000 0.37520 1.00000
I1 I 0.11707 0.25000 0.62964 1.00000
I2 I 0.88293 0.75000 0.37036 1.00000
I3 I 0.63025 0.25000 0.11333 1.00000
I4 I 0.36975 0.75000 0.88667 1.00000
I5 I 0.11037 0.25000 0.11954 1.00000
I6 I 0.88963 0.75000 0.88046 1.00000
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