Ba4PrCr2Se9
Alexandria ALEXAlex-ID: agm020274557 · 空间群: P321 (#150)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D9_3_spg150
Ba3PrCrSe6 BaSe CrSe2
2024-12-05 03:53:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020274557).
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 agm020274557
data_agm020274557
_cell_length_a 12.46676
_cell_length_b 12.46676
_cell_length_c 10.30282
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1386.73543
_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 0.29418 0.95699 0.25215 1.00000
Ba2 Ba 0.67409 0.00000 0.00000 1.00000
Ba3 Ba 0.00000 0.67409 0.00000 1.00000
Ba4 Ba 0.95699 0.29418 0.74785 1.00000
Ba5 Ba 0.66280 0.70582 0.25215 1.00000
Ba6 Ba 0.70582 0.66280 0.74785 1.00000
Ba7 Ba 0.37601 0.37601 0.50000 1.00000
Ba8 Ba 0.33720 0.04301 0.74785 1.00000
Ba9 Ba 0.32591 0.32591 0.00000 1.00000
Ba10 Ba 0.04301 0.33720 0.25215 1.00000
Ba11 Ba 0.00000 0.62399 0.50000 1.00000
Ba12 Ba 0.62399 0.00000 0.50000 1.00000
Pr1 Pr 0.66667 0.33333 0.25779 1.00000
Pr2 Pr 0.33333 0.66667 0.74221 1.00000
Pr3 Pr 0.00000 0.00000 0.50000 1.00000
Cr1 Cr 0.66667 0.33333 0.60016 1.00000
Cr2 Cr 0.33333 0.66667 0.39984 1.00000
Cr3 Cr 0.00000 0.00000 0.84136 1.00000
Cr4 Cr 0.66667 0.33333 0.92074 1.00000
Cr5 Cr 0.33333 0.66667 0.07926 1.00000
Cr6 Cr 0.00000 0.00000 0.15864 1.00000
Se1 Se 0.69054 0.51483 0.45810 1.00000
Se2 Se 0.82869 0.32217 0.05526 1.00000
Se3 Se 0.16294 0.64365 0.24012 1.00000
Se4 Se 0.51483 0.69054 0.54190 1.00000
Se5 Se 0.84521 0.84521 0.00000 1.00000
Se6 Se 0.50652 0.67783 0.94474 1.00000
Se7 Se 0.82429 0.30946 0.45810 1.00000
Se8 Se 0.00000 0.15479 0.00000 1.00000
Se9 Se 0.49348 0.17131 0.05526 1.00000
Se10 Se 0.32217 0.82869 0.94474 1.00000
Se11 Se 0.48517 0.17571 0.45810 1.00000
Se12 Se 0.83706 0.48071 0.75988 1.00000
Se13 Se 0.17571 0.48517 0.54190 1.00000
Se14 Se 0.64365 0.16294 0.75988 1.00000
Se15 Se 0.98221 0.82031 0.29746 1.00000
Se16 Se 0.17131 0.49348 0.94474 1.00000
Se17 Se 0.15479 0.00000 0.00000 1.00000
Se18 Se 0.83810 0.01779 0.29746 1.00000
Se19 Se 0.67783 0.50652 0.05526 1.00000
Se20 Se 0.51929 0.35635 0.75988 1.00000
Se21 Se 0.16190 0.17969 0.70254 1.00000
Se22 Se 0.01779 0.83810 0.70254 1.00000
Se23 Se 0.17969 0.16190 0.29746 1.00000
Se24 Se 0.35635 0.51929 0.24012 1.00000
Se25 Se 0.48071 0.83706 0.24012 1.00000
Se26 Se 0.82031 0.98221 0.70254 1.00000
Se27 Se 0.30946 0.82429 0.54190 1.00000
