CsB3SeO7
Alexandria ALEXAlex-ID: agm021869853 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D7_26_spg14
CsB3SeO7
2024-10-26 12:01:21.885709
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021869853).
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 agm021869853
data_agm021869853
_cell_length_a 20.37894
_cell_length_b 4.85376
_cell_length_c 8.91883
_cell_angle_alpha 76.88383
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 859.18770
_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
Cs1 Cs 0.59429 0.38349 0.84535 1.00000
Cs2 Cs 0.09429 0.61651 0.65465 1.00000
Cs3 Cs 0.40571 0.61651 0.15465 1.00000
Cs4 Cs 0.90571 0.38349 0.34535 1.00000
B1 B 0.38282 0.35841 0.77727 1.00000
B2 B 0.88282 0.64159 0.72273 1.00000
B3 B 0.61718 0.64159 0.22273 1.00000
B4 B 0.11718 0.35841 0.27727 1.00000
B5 B 0.26551 0.45087 0.82173 1.00000
B6 B 0.76551 0.54913 0.67827 1.00000
B7 B 0.73449 0.54913 0.17827 1.00000
B8 B 0.23449 0.45087 0.32173 1.00000
B9 B 0.19877 0.45866 0.06383 1.00000
B10 B 0.69877 0.54134 0.43617 1.00000
B11 B 0.80123 0.54134 0.93617 1.00000
B12 B 0.30123 0.45866 0.56383 1.00000
Se1 Se 0.44259 0.90015 0.68510 1.00000
Se2 Se 0.94259 0.09985 0.81490 1.00000
Se3 Se 0.55741 0.09985 0.31490 1.00000
Se4 Se 0.05741 0.90015 0.18510 1.00000
O1 O 0.40658 0.06232 0.82925 1.00000
O2 O 0.90658 0.93768 0.67075 1.00000
O3 O 0.59342 0.93768 0.17075 1.00000
O4 O 0.09342 0.06232 0.32925 1.00000
O5 O 0.52238 0.95867 0.69709 1.00000
O6 O 0.02238 0.04133 0.80291 1.00000
O7 O 0.47762 0.04133 0.30291 1.00000
O8 O 0.97762 0.95867 0.19709 1.00000
O9 O 0.43826 0.54714 0.80149 1.00000
O10 O 0.93826 0.45286 0.69851 1.00000
O11 O 0.56174 0.45286 0.19851 1.00000
O12 O 0.06174 0.54714 0.30149 1.00000
O13 O 0.32692 0.39344 0.87749 1.00000
O14 O 0.82692 0.60656 0.62251 1.00000
O15 O 0.67308 0.60656 0.12251 1.00000
O16 O 0.17308 0.39344 0.37749 1.00000
O17 O 0.25087 0.48403 0.66494 1.00000
O18 O 0.75087 0.51597 0.83506 1.00000
O19 O 0.74913 0.51597 0.33506 1.00000
O20 O 0.24913 0.48403 0.16494 1.00000
O21 O 0.21114 0.47849 0.90969 1.00000
O22 O 0.71114 0.52151 0.59031 1.00000
O23 O 0.78886 0.52151 0.09031 1.00000
O24 O 0.28886 0.47849 0.40969 1.00000
O25 O 0.13556 0.41918 0.11258 1.00000
O26 O 0.63556 0.58082 0.38742 1.00000
O27 O 0.86444 0.58082 0.88742 1.00000
O28 O 0.36444 0.41918 0.61258 1.00000
