Ac6PPt2Br3
Alexandria ALEXAlex-ID: agm004626558 · 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_175_spg12
Ac6P5Br Ac2PBr2 Ac2PtBr Ac
2022-06-28 20:02:54.443951
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004626558).
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 agm004626558
data_agm004626558
_cell_length_a 7.78397
_cell_length_b 7.78397
_cell_length_c 8.31486
_cell_angle_alpha 98.95174
_cell_angle_beta 98.95174
_cell_angle_gamma 119.95399
_cell_volume 414.85964
_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 0.93196 0.59089 0.79735 1.00000
Ac2 Ac 0.72614 0.72614 0.20160 1.00000
Ac3 Ac 0.06804 0.40911 0.20265 1.00000
Ac4 Ac 0.59089 0.93196 0.79735 1.00000
Ac5 Ac 0.27386 0.27386 0.79840 1.00000
Ac6 Ac 0.40911 0.06804 0.20265 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.33287 0.66713 0.00000 1.00000
Pt2 Pt 0.66713 0.33287 0.00000 1.00000
Br1 Br 0.15810 0.84190 0.50000 1.00000
Br2 Br 0.84190 0.15810 0.50000 1.00000
Br3 Br 0.50000 0.50000 0.50000 1.00000
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