K2U7O22
Alexandria ALEXAlex-ID: agm005284468 · 空间群: Pbam (#55)
基础信息
化学式
K2U7O22
Alex-ID
agm005284468
元素数
3
位点数
62
空间群
Pbam (#55)
晶系
orthorhombic
体积
1,016.99
ų
晶胞参数 a
6.9785
Å
晶胞参数 b
7.3588
Å
晶胞参数 c
19.8038
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K2U7O22
K
4.00 · 6.5%
U
14.00 · 22.6%
O
44.00 · 71.0%
能量与稳定性
凸包上方能量
0.0533
eV/atom
形成能
-3.4713
eV/atom
校正后总能量
-595.8237
eV
原始总能量
-564.9230
eV
电子结构
间接带隙
1.4217
eV
直接带隙
1.4291
eV
费米能级态密度
-0.0011
总磁矩
0.0000
μB
其他信息
原型 ID
A2B7C22_1_spg55
分解产物
K2U2O7 UO3
计算时间
2024-10-13 12:44:36
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: agm005284468).
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 agm005284468
data_agm005284468
_cell_length_a 6.97846
_cell_length_b 7.35880
_cell_length_c 19.80377
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1016.98573
_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 0.81175 0.50000 0.68846 1.00000
K2 K 0.31175 0.50000 0.81154 1.00000
K3 K 0.18825 0.50000 0.31154 1.00000
K4 K 0.68825 0.50000 0.18846 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
U2 U 0.50000 0.00000 0.50000 1.00000
U3 U 0.02576 0.00000 0.78446 1.00000
U4 U 0.52576 0.00000 0.71554 1.00000
U5 U 0.97424 0.00000 0.21554 1.00000
U6 U 0.47424 0.00000 0.28446 1.00000
U7 U 0.05574 0.00000 0.59704 1.00000
U8 U 0.55574 0.00000 0.90296 1.00000
U9 U 0.94426 0.00000 0.40296 1.00000
U10 U 0.44426 0.00000 0.09704 1.00000
U11 U 0.77058 0.50000 0.95642 1.00000
U12 U 0.27058 0.50000 0.54358 1.00000
U13 U 0.22942 0.50000 0.04358 1.00000
U14 U 0.72942 0.50000 0.45642 1.00000
O1 O 0.00000 0.30696 0.00000 1.00000
O2 O 0.50000 0.69304 0.50000 1.00000
O3 O 0.00000 0.69304 0.00000 1.00000
O4 O 0.50000 0.30696 0.50000 1.00000
O5 O 0.02778 0.24937 0.78051 1.00000
O6 O 0.52778 0.75063 0.71949 1.00000
O7 O 0.97222 0.24937 0.21949 1.00000
O8 O 0.47222 0.75063 0.28051 1.00000
O9 O 0.97222 0.75063 0.21949 1.00000
O10 O 0.47222 0.24937 0.28051 1.00000
O11 O 0.02778 0.75063 0.78051 1.00000
O12 O 0.52778 0.24937 0.71949 1.00000
O13 O 0.08539 0.25839 0.59180 1.00000
O14 O 0.58539 0.74161 0.90820 1.00000
O15 O 0.91461 0.25839 0.40820 1.00000
O16 O 0.41461 0.74161 0.09180 1.00000
O17 O 0.91461 0.74161 0.40820 1.00000
O18 O 0.41461 0.25839 0.09180 1.00000
O19 O 0.08539 0.74161 0.59180 1.00000
O20 O 0.58539 0.25839 0.90820 1.00000
O21 O 0.69461 0.00000 0.01319 1.00000
O22 O 0.19461 0.00000 0.48681 1.00000
O23 O 0.30539 0.00000 0.98681 1.00000
O24 O 0.80539 0.00000 0.51319 1.00000
O25 O 0.93258 0.00000 0.90533 1.00000
O26 O 0.43258 0.00000 0.59467 1.00000
O27 O 0.06742 0.00000 0.09467 1.00000
O28 O 0.56742 0.00000 0.40533 1.00000
O29 O 0.70642 0.00000 0.80658 1.00000
O30 O 0.20642 0.00000 0.69342 1.00000
O31 O 0.29358 0.00000 0.19342 1.00000
O32 O 0.79358 0.00000 0.30658 1.00000
O33 O 0.83906 0.00000 0.67322 1.00000
O34 O 0.33906 0.00000 0.82678 1.00000
O35 O 0.16094 0.00000 0.32678 1.00000
O36 O 0.66094 0.00000 0.17322 1.00000
O37 O 0.89089 0.50000 0.87600 1.00000
O38 O 0.39089 0.50000 0.62400 1.00000
O39 O 0.10911 0.50000 0.12400 1.00000
O40 O 0.60911 0.50000 0.37600 1.00000
O41 O 0.83679 0.50000 0.54044 1.00000
O42 O 0.33679 0.50000 0.95956 1.00000
O43 O 0.16321 0.50000 0.45956 1.00000
O44 O 0.66321 0.50000 0.04044 1.00000
