Pu3B2Pt9
Alexandria ALEXAlex-ID: agm005617907 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_4_spg194
Pu(BPt3)2 PuPt2 PuBPt3
2023-06-14 01:30:35.692190
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005617907).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005617907
data_agm005617907
_cell_length_a 6.28691
_cell_length_b 6.28691
_cell_length_c 13.99938
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 479.19670
_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
Pu1 Pu 0.00000 0.00000 0.75000 1.00000
Pu2 Pu 0.00000 0.00000 0.25000 1.00000
Pu3 Pu 0.66667 0.33333 0.91656 1.00000
Pu4 Pu 0.33333 0.66667 0.08344 1.00000
Pu5 Pu 0.33333 0.66667 0.41656 1.00000
Pu6 Pu 0.66667 0.33333 0.58344 1.00000
B1 B 0.66667 0.33333 0.13992 1.00000
B2 B 0.33333 0.66667 0.86008 1.00000
B3 B 0.33333 0.66667 0.63992 1.00000
B4 B 0.66667 0.33333 0.36008 1.00000
Pt1 Pt 0.49121 0.98242 0.75000 1.00000
Pt2 Pt 0.01758 0.50879 0.75000 1.00000
Pt3 Pt 0.49121 0.50879 0.75000 1.00000
Pt4 Pt 0.50879 0.01758 0.25000 1.00000
Pt5 Pt 0.98242 0.49121 0.25000 1.00000
Pt6 Pt 0.50879 0.49121 0.25000 1.00000
Pt7 Pt 0.15484 0.30969 0.91860 1.00000
Pt8 Pt 0.69031 0.84516 0.91860 1.00000
Pt9 Pt 0.15484 0.84516 0.91860 1.00000
Pt10 Pt 0.84516 0.69031 0.08140 1.00000
Pt11 Pt 0.30969 0.15484 0.08140 1.00000
Pt12 Pt 0.84516 0.15484 0.08140 1.00000
Pt13 Pt 0.84516 0.69031 0.41860 1.00000
Pt14 Pt 0.30969 0.15484 0.41860 1.00000
Pt15 Pt 0.84516 0.15484 0.41860 1.00000
Pt16 Pt 0.15484 0.30969 0.58140 1.00000
Pt17 Pt 0.69031 0.84516 0.58140 1.00000
Pt18 Pt 0.15484 0.84516 0.58140 1.00000
