K3InB4O9
Alexandria ALEXAlex-ID: agm020779355 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D9_10_spg11
K2B4O7 In2O3 KBO2
2025-01-22 07:32:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020779355).
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 agm020779355
data_agm020779355
_cell_length_a 7.13062
_cell_length_b 9.32095
_cell_length_c 7.26705
_cell_angle_alpha 90.00000
_cell_angle_beta 96.18425
_cell_angle_gamma 90.00000
_cell_volume 480.18718
_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 0.78591 0.52963 0.67325 1.00000
K2 K 0.78591 0.97037 0.67325 1.00000
K3 K 0.90646 0.25000 0.97831 1.00000
K4 K 0.09354 0.75000 0.02169 1.00000
K5 K 0.21409 0.02963 0.32675 1.00000
K6 K 0.21409 0.47037 0.32675 1.00000
In1 In 0.65309 0.25000 0.34936 1.00000
In2 In 0.34691 0.75000 0.65064 1.00000
B1 B 0.50313 0.25000 0.72139 1.00000
B2 B 0.63736 0.75000 0.99004 1.00000
B3 B 0.72516 0.55271 0.21959 1.00000
B4 B 0.72516 0.94729 0.21959 1.00000
B5 B 0.27484 0.05271 0.78041 1.00000
B6 B 0.27484 0.44729 0.78041 1.00000
B7 B 0.36264 0.25000 0.00996 1.00000
B8 B 0.49687 0.75000 0.27861 1.00000
O1 O 0.61005 0.61626 0.33885 1.00000
O2 O 0.61005 0.88374 0.33885 1.00000
O3 O 0.53733 0.25000 0.92369 1.00000
O4 O 0.61137 0.75000 0.78979 1.00000
O5 O 0.75696 0.61752 0.05453 1.00000
O6 O 0.75696 0.88248 0.05453 1.00000
O7 O 0.68006 0.25000 0.63599 1.00000
O8 O 0.81768 0.07533 0.27196 1.00000
O9 O 0.81768 0.42467 0.27196 1.00000
O10 O 0.18232 0.92467 0.72804 1.00000
O11 O 0.18232 0.57533 0.72804 1.00000
O12 O 0.31994 0.75000 0.36401 1.00000
O13 O 0.24304 0.11752 0.94547 1.00000
O14 O 0.24304 0.38248 0.94547 1.00000
O15 O 0.38863 0.25000 0.21021 1.00000
O16 O 0.46267 0.75000 0.07631 1.00000
O17 O 0.38995 0.11626 0.66115 1.00000
O18 O 0.38995 0.38374 0.66115 1.00000
