K6U5Nb2O23
Alexandria ALEXAlex-ID: agm010165017 · 空间群: C2/c (#15)
基础信息
化学式
K6U5Nb2O23
Alex-ID
agm010165017
元素数
4
位点数
72
空间群
C2/c (#15)
晶系
monoclinic
体积
1,288.57
ų
晶胞参数 a
14.0019
Å
晶胞参数 b
14.0019
Å
晶胞参数 c
14.1638
Å
α 角
76.28
°
β 角
76.28
°
γ 角
28.59
°
组成
元素组成（原子分数）
组成信息
化学式
K6U5Nb2O23
K
12.00 · 16.7%
U
10.00 · 13.9%
Nb
4.00 · 5.6%
O
46.00 · 63.9%
能量与稳定性
凸包上方能量
0.0239
eV/atom
形成能
-3.2306
eV/atom
校正后总能量
-627.0698
eV
原始总能量
-594.7644
eV
电子结构
间接带隙
1.6761
eV
直接带隙
1.6761
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B5C6D23_3_spg15
分解产物
K2U2O7 K4Nb6O17 KNb3O8
计算时间
2024-11-06 12:12:17.835740
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010165017).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010165017
data_agm010165017
_cell_length_a 14.00186
_cell_length_b 14.00186
_cell_length_c 14.16380
_cell_angle_alpha 76.28266
_cell_angle_beta 76.28266
_cell_angle_gamma 28.59361
_cell_volume 1288.57256
_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 0.71742 0.20615 0.04435 1.00000
K2 K 0.85060 0.37407 0.88355 1.00000
K3 K 0.57250 0.03315 0.16971 1.00000
K4 K 0.42750 0.96685 0.83029 1.00000
K5 K 0.79385 0.28258 0.45565 1.00000
K6 K 0.14940 0.62593 0.11645 1.00000
K7 K 0.62593 0.14940 0.61645 1.00000
K8 K 0.37407 0.85060 0.38355 1.00000
K9 K 0.03315 0.57250 0.66971 1.00000
K10 K 0.96685 0.42750 0.33029 1.00000
K11 K 0.20615 0.71742 0.54435 1.00000
K12 K 0.28258 0.79385 0.95565 1.00000
U1 U 0.08874 0.19629 0.60638 1.00000
U2 U 0.34794 0.50410 0.82858 1.00000
U3 U 0.80371 0.91126 0.89362 1.00000
U4 U 0.91126 0.80371 0.39362 1.00000
U5 U 0.49590 0.65206 0.67142 1.00000
U6 U 0.65206 0.49590 0.17142 1.00000
U7 U 0.11530 0.88470 0.25000 1.00000
U8 U 0.88470 0.11530 0.75000 1.00000
U9 U 0.50410 0.34794 0.32858 1.00000
U10 U 0.19629 0.08874 0.10638 1.00000
Nb1 Nb 0.79652 0.63255 0.06672 1.00000
Nb2 Nb 0.20348 0.36745 0.93328 1.00000
Nb3 Nb 0.63255 0.79652 0.56672 1.00000
Nb4 Nb 0.36745 0.20348 0.43328 1.00000
O1 O 0.79265 0.88860 0.77464 1.00000
O2 O 0.94623 0.17033 0.18777 1.00000
O3 O 0.68080 0.51610 0.28624 1.00000
O4 O 0.82324 0.33701 0.66719 1.00000
O5 O 0.86458 0.68044 0.95543 1.00000
O6 O 0.47009 0.52991 0.25000 1.00000
O7 O 0.33701 0.82324 0.16719 1.00000
O8 O 0.13542 0.31956 0.04457 1.00000
O9 O 0.13538 0.90663 0.36690 1.00000
O10 O 0.51610 0.68080 0.78624 1.00000
O11 O 0.32497 0.20151 0.32412 1.00000
O12 O 0.09337 0.86462 0.13310 1.00000
O13 O 0.31956 0.13542 0.54457 1.00000
O14 O 0.20151 0.32497 0.82412 1.00000
O15 O 0.07105 0.18114 0.48556 1.00000
O16 O 0.37218 0.52213 0.94692 1.00000
O17 O 0.20735 0.11140 0.22536 1.00000
O18 O 0.68044 0.86458 0.45543 1.00000
O19 O 0.79849 0.67503 0.17588 1.00000
O20 O 0.48251 0.14390 0.94548 1.00000
O21 O 0.48390 0.31920 0.21376 1.00000
O22 O 0.43671 0.85685 0.58757 1.00000
O23 O 0.82967 0.05377 0.31223 1.00000
O24 O 0.17676 0.66299 0.33281 1.00000
O25 O 0.67503 0.79849 0.67588 1.00000
O26 O 0.90663 0.13538 0.86690 1.00000
O27 O 0.14390 0.48251 0.44548 1.00000
O28 O 0.85685 0.43671 0.08757 1.00000
O29 O 0.52991 0.47009 0.75000 1.00000
O30 O 0.17033 0.94623 0.68777 1.00000
O31 O 0.05377 0.82967 0.81223 1.00000
O32 O 0.86462 0.09337 0.63310 1.00000
O33 O 0.51749 0.85610 0.05452 1.00000
O34 O 0.47787 0.62782 0.55308 1.00000
O35 O 0.85610 0.51749 0.55452 1.00000
O36 O 0.92895 0.81886 0.51444 1.00000
O37 O 0.81886 0.92895 0.01444 1.00000
O38 O 0.14315 0.56329 0.91243 1.00000
O39 O 0.62782 0.47787 0.05308 1.00000
O40 O 0.11140 0.20735 0.72536 1.00000
O41 O 0.52213 0.37218 0.44692 1.00000
O42 O 0.18114 0.07105 0.98556 1.00000
O43 O 0.66299 0.17676 0.83281 1.00000
O44 O 0.31920 0.48390 0.71376 1.00000
O45 O 0.56329 0.14315 0.41243 1.00000
O46 O 0.88860 0.79265 0.27464 1.00000
