BaPr4Si3O13
Alexandria ALEXAlex-ID: agm020657318 · 空间群: P6_3 (#173)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D13_14_spg173
BaPr4Si3O13
2024-08-08 08:20:15.078207
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020657318).
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 agm020657318
data_agm020657318
_cell_length_a 9.78332
_cell_length_b 9.78332
_cell_length_c 7.31668
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 606.48018
_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 0.33333 0.66667 0.00079 1.00000
Ba2 Ba 0.66667 0.33333 0.50079 1.00000
Pr1 Pr 0.66667 0.33333 0.99887 1.00000
Pr2 Pr 0.33333 0.66667 0.49887 1.00000
Pr3 Pr 0.23125 0.99064 0.75282 1.00000
Pr4 Pr 0.75939 0.76875 0.75282 1.00000
Pr5 Pr 0.00936 0.24061 0.75282 1.00000
Pr6 Pr 0.76875 0.00936 0.25282 1.00000
Pr7 Pr 0.24061 0.23125 0.25282 1.00000
Pr8 Pr 0.99064 0.75939 0.25282 1.00000
Si1 Si 0.97394 0.60813 0.74931 1.00000
Si2 Si 0.63420 0.02606 0.74931 1.00000
Si3 Si 0.39187 0.36580 0.74931 1.00000
Si4 Si 0.02606 0.39187 0.24931 1.00000
Si5 Si 0.36580 0.97394 0.24931 1.00000
Si6 Si 0.60813 0.63420 0.24931 1.00000
O1 O 0.92340 0.67675 0.92816 1.00000
O2 O 0.75334 0.07660 0.92816 1.00000
O3 O 0.32325 0.24666 0.92816 1.00000
O4 O 0.07660 0.32325 0.42816 1.00000
O5 O 0.24666 0.92340 0.42816 1.00000
O6 O 0.67675 0.75334 0.42816 1.00000
O7 O 0.09868 0.34508 0.07145 1.00000
O8 O 0.24641 0.90132 0.07145 1.00000
O9 O 0.65492 0.75359 0.07145 1.00000
O10 O 0.90132 0.65492 0.57145 1.00000
O11 O 0.75359 0.09868 0.57145 1.00000
O12 O 0.34508 0.24641 0.57145 1.00000
O13 O 0.16607 0.69319 0.72532 1.00000
O14 O 0.52713 0.83393 0.72532 1.00000
O15 O 0.30681 0.47287 0.72532 1.00000
O16 O 0.83393 0.30681 0.22532 1.00000
O17 O 0.47287 0.16607 0.22532 1.00000
O18 O 0.69319 0.52713 0.22532 1.00000
O19 O 0.88834 0.41521 0.77632 1.00000
O20 O 0.52687 0.11166 0.77632 1.00000
O21 O 0.58479 0.47313 0.77632 1.00000
O22 O 0.11166 0.58479 0.27632 1.00000
O23 O 0.47313 0.88834 0.27632 1.00000
O24 O 0.41521 0.52687 0.27632 1.00000
O25 O 0.00000 0.00000 0.74019 1.00000
O26 O 0.00000 0.00000 0.24019 1.00000
