Ba12Pt6Rh
Alexandria ALEXAlex-ID: agm006092297 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_2_spg148
Ba2Pt Ba2PtRh
2023-08-26 11:08:23.305736
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006092297).
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 agm006092297
data_agm006092297
_cell_length_a 9.26642
_cell_length_b 9.26642
_cell_length_c 9.26642
_cell_angle_alpha 99.45239
_cell_angle_beta 99.45240
_cell_angle_gamma 99.45240
_cell_volume 759.12154
_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
Ba1 Ba 0.82247 0.58062 0.41735 1.00000
Ba2 Ba 0.41735 0.82247 0.58062 1.00000
Ba3 Ba 0.58062 0.41735 0.82247 1.00000
Ba4 Ba 0.17753 0.41938 0.58265 1.00000
Ba5 Ba 0.58265 0.17753 0.41938 1.00000
Ba6 Ba 0.41938 0.58265 0.17753 1.00000
Ba7 Ba 0.08031 0.95367 0.31957 1.00000
Ba8 Ba 0.04633 0.68043 0.91969 1.00000
Ba9 Ba 0.68043 0.91969 0.04633 1.00000
Ba10 Ba 0.91969 0.04633 0.68043 1.00000
Ba11 Ba 0.95367 0.31957 0.08031 1.00000
Ba12 Ba 0.31957 0.08031 0.95367 1.00000
Pt1 Pt 0.68979 0.86504 0.38216 1.00000
Pt2 Pt 0.61784 0.31021 0.13496 1.00000
Pt3 Pt 0.13496 0.61784 0.31021 1.00000
Pt4 Pt 0.31021 0.13496 0.61784 1.00000
Pt5 Pt 0.38216 0.68979 0.86504 1.00000
Pt6 Pt 0.86504 0.38216 0.68979 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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