BaSeO4
Alexandria ALEXAlex-ID: agm003231985 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_821_spg62
BaSeO4
2021-12-11 08:49:52.897547
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003231985).
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 agm003231985
data_agm003231985
_cell_length_a 5.81072
_cell_length_b 7.50519
_cell_length_c 9.20145
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 401.28004
_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 0.75000 0.84318 0.18327 1.00000
Ba2 Ba 0.25000 0.34318 0.31673 1.00000
Ba3 Ba 0.25000 0.15682 0.81673 1.00000
Ba4 Ba 0.75000 0.65682 0.68327 1.00000
O1 O 0.75000 0.40313 0.89507 1.00000
O2 O 0.25000 0.90313 0.60493 1.00000
O3 O 0.25000 0.59687 0.10493 1.00000
O4 O 0.75000 0.09687 0.39507 1.00000
O5 O 0.75000 0.46676 0.19452 1.00000
O6 O 0.25000 0.96676 0.30548 1.00000
O7 O 0.25000 0.53324 0.80548 1.00000
O8 O 0.75000 0.03324 0.69452 1.00000
O9 O 0.98405 0.18529 0.07997 1.00000
O10 O 0.01595 0.68529 0.42003 1.00000
O11 O 0.48405 0.81471 0.92003 1.00000
O12 O 0.51595 0.31471 0.57997 1.00000
O13 O 0.01595 0.81471 0.92003 1.00000
O14 O 0.98405 0.31471 0.57997 1.00000
O15 O 0.51595 0.18529 0.07997 1.00000
O16 O 0.48405 0.68529 0.42003 1.00000
Se1 Se 0.75000 0.31565 0.06104 1.00000
Se2 Se 0.25000 0.81565 0.43896 1.00000
Se3 Se 0.25000 0.68435 0.93896 1.00000
Se4 Se 0.75000 0.18435 0.56104 1.00000
