K9ZrP4BrO16
Alexandria ALEXAlex-ID: agm010820262 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D9E16_0_spg1
K9ZrP4BrO16
2024-10-01 02:46:16.333097
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010820262).
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 agm010820262
data_agm010820262
_cell_length_a 10.04061
_cell_length_b 10.04061
_cell_length_c 5.65419
_cell_angle_alpha 88.96169
_cell_angle_beta 88.96169
_cell_angle_gamma 71.08563
_cell_volume 539.10847
_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 0.37223 0.37223 0.53977 1.00000
K2 K 0.42561 0.01675 0.45998 1.00000
K3 K 0.01675 0.42561 0.45998 1.00000
K4 K 0.60390 0.12715 0.00475 1.00000
K5 K 0.60912 0.60912 0.46540 1.00000
K6 K 0.38644 0.83138 0.97296 1.00000
K7 K 0.83138 0.38644 0.97296 1.00000
K8 K 0.12715 0.60390 0.00475 1.00000
K9 K 0.84729 0.84729 0.50583 1.00000
Zr1 Zr 0.98983 0.98983 0.99604 1.00000
P1 P 0.18955 0.77929 0.49548 1.00000
P2 P 0.21211 0.21211 0.00167 1.00000
P3 P 0.77929 0.18955 0.49548 1.00000
P4 P 0.75978 0.75978 0.03495 1.00000
Br1 Br 0.48377 0.48377 0.00804 1.00000
O1 O 0.35000 0.12817 0.87272 1.00000
O2 O 0.11285 0.86065 0.72425 1.00000
O3 O 0.34020 0.78507 0.48577 1.00000
O4 O 0.11374 0.11374 0.00557 1.00000
O5 O 0.85655 0.10881 0.26715 1.00000
O6 O 0.86065 0.11285 0.72425 1.00000
O7 O 0.24107 0.24107 0.25922 1.00000
O8 O 0.12817 0.35000 0.87272 1.00000
O9 O 0.78507 0.34020 0.48577 1.00000
O10 O 0.63158 0.17485 0.50632 1.00000
O11 O 0.71850 0.71850 0.79322 1.00000
O12 O 0.62952 0.84862 0.17969 1.00000
O13 O 0.84862 0.62952 0.17969 1.00000
O14 O 0.10881 0.85655 0.26715 1.00000
O15 O 0.85769 0.85769 0.99133 1.00000
O16 O 0.17485 0.63158 0.50632 1.00000
