PmPdBr
Alexandria ALEXAlex-ID: agm005698841 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_8468_spg166
Pm3Pd5 Pm3Pd4 PmBr3
2023-06-17 01:09:42.333867
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698841).
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 agm005698841
data_agm005698841
_cell_length_a 4.31228
_cell_length_b 4.31228
_cell_length_c 11.56225
_cell_angle_alpha 79.25243
_cell_angle_beta 79.25244
_cell_angle_gamma 60.00013
_cell_volume 181.83494
_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
Pm1 Pm 0.44174 0.44174 0.67479 1.00000
Pm2 Pm 0.55826 0.55826 0.32521 1.00000
Pd1 Pd 0.15411 0.15411 0.53766 1.00000
Pd2 Pd 0.84589 0.84589 0.46234 1.00000
Br1 Br 0.72117 0.72117 0.83648 1.00000
Br2 Br 0.27883 0.27883 0.16352 1.00000
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