KBa(PSe4)2
Alexandria ALEXAlex-ID: agm004875759 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_889_spg12
KPSe6 KPSe3 BaPSe3
2023-01-06 16:40:03.061723
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875759).
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 agm004875759
data_agm004875759
_cell_length_a 6.03607
_cell_length_b 7.25589
_cell_length_c 10.96195
_cell_angle_alpha 61.23335
_cell_angle_beta 74.01896
_cell_angle_gamma 65.42130
_cell_volume 381.01287
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.50000 0.50000 0.50000 1.00000
P1 P 0.24796 0.27484 0.22923 1.00000
P2 P 0.75204 0.72516 0.77077 1.00000
Se1 Se 0.91663 0.51296 0.65378 1.00000
Se2 Se 0.74291 0.51289 0.00128 1.00000
Se3 Se 0.08337 0.48704 0.34622 1.00000
Se4 Se 0.25709 0.48711 0.99872 1.00000
Se5 Se 0.60868 0.01004 0.29344 1.00000
Se6 Se 0.39132 0.98996 0.70656 1.00000
Se7 Se 0.08784 0.01004 0.29344 1.00000
Se8 Se 0.91216 0.98996 0.70656 1.00000
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