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K6U5V2O23

Alexandria ALEX

Alex-ID: agm005231815 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
K6U5V2O23
Alex-ID
agm005231815
元素数
4
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,270.46
ų
晶胞参数 a
25.0761
Å
晶胞参数 b
7.1068
Å
晶胞参数 c
7.2140
Å
α 角
81.19
°
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
K6U5V2O23
K
12.00 · 16.7%
U
10.00 · 13.9%
V
4.00 · 5.6%
O
46.00 · 63.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.1325
eV/atom
校正后总能量
-616.1979
eV
原始总能量
-577.1646
eV

电子结构

间接带隙
1.7693
eV
直接带隙
1.7712
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C6D23_0_spg14

分解产物

K6U5V2O23

计算时间

2023-05-03 08:12:58.561124

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: agm005231815).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005231815
data_agm005231815
_cell_length_a     25.07606
_cell_length_b     7.10682
_cell_length_c     7.21402
_cell_angle_alpha  81.19426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1270.46481
_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 0.03844 0.95373 0.76313 1.00000
  K2 K 0.38680 0.87263 0.76843 1.00000
  K3 K 0.46156 0.95373 0.26313 1.00000
  K4 K 0.70148 0.20066 0.73353 1.00000
  K5 K 0.79852 0.20066 0.23353 1.00000
  K6 K 0.88680 0.12737 0.73157 1.00000
  K7 K 0.96156 0.04627 0.23687 1.00000
  K8 K 0.20148 0.79934 0.76647 1.00000
  K9 K 0.53844 0.04627 0.73687 1.00000
  K10 K 0.11320 0.87263 0.26843 1.00000
  K11 K 0.29852 0.79934 0.26647 1.00000
  K12 K 0.61320 0.12737 0.23157 1.00000
  U1 U 0.35791 0.35132 0.02718 1.00000
  U2 U 0.41877 0.41115 0.51379 1.00000
  U3 U 0.08123 0.41115 0.01379 1.00000
  U4 U 0.58123 0.58885 0.48621 1.00000
  U5 U 0.50000 0.50000 0.00000 1.00000
  U6 U 0.64209 0.64868 0.97282 1.00000
  U7 U 0.14209 0.35132 0.52718 1.00000
  U8 U 0.85791 0.64868 0.47282 1.00000
  U9 U 0.91877 0.58885 0.98621 1.00000
  U10 U 0.00000 0.50000 0.50000 1.00000
  V1 V 0.79677 0.77885 0.95519 1.00000
  V2 V 0.29677 0.22115 0.54481 1.00000
  V3 V 0.70323 0.77885 0.45519 1.00000
  V4 V 0.20323 0.22115 0.04481 1.00000
  O1 O 0.97889 0.24252 0.52931 1.00000
  O2 O 0.26708 0.31213 0.03631 1.00000
  O3 O 0.39358 0.66284 0.46709 1.00000
  O4 O 0.60642 0.33716 0.53291 1.00000
  O5 O 0.05929 0.15472 0.05720 1.00000
  O6 O 0.42964 0.43702 0.82652 1.00000
  O7 O 0.87215 0.91001 0.43218 1.00000
  O8 O 0.92964 0.56298 0.67348 1.00000
  O9 O 0.07036 0.43702 0.32652 1.00000
  O10 O 0.37215 0.08999 0.06782 1.00000
  O11 O 0.06805 0.41205 0.69818 1.00000
  O12 O 0.44071 0.15472 0.55720 1.00000
  O13 O 0.33798 0.30001 0.71696 1.00000
  O14 O 0.02111 0.75748 0.47069 1.00000
  O15 O 0.16202 0.30001 0.21696 1.00000
  O16 O 0.43195 0.41205 0.19818 1.00000
  O17 O 0.66339 0.68315 0.65086 1.00000
  O18 O 0.93195 0.58795 0.30182 1.00000
  O19 O 0.29364 0.98030 0.57355 1.00000
  O20 O 0.76708 0.68787 0.46369 1.00000
  O21 O 0.66079 0.39266 0.00185 1.00000
  O22 O 0.10642 0.66284 0.96709 1.00000
  O23 O 0.56805 0.58795 0.80182 1.00000
  O24 O 0.83661 0.68315 0.15086 1.00000
  O25 O 0.79364 0.01970 0.92645 1.00000
  O26 O 0.70636 0.01970 0.42645 1.00000
  O27 O 0.52111 0.24252 0.02931 1.00000
  O28 O 0.66202 0.69999 0.28304 1.00000
  O29 O 0.47889 0.75748 0.97069 1.00000
  O30 O 0.55929 0.84528 0.44280 1.00000
  O31 O 0.12785 0.08999 0.56782 1.00000
  O32 O 0.94071 0.84528 0.94280 1.00000
  O33 O 0.83921 0.39266 0.50185 1.00000
  O34 O 0.33921 0.60734 0.99815 1.00000
  O35 O 0.62785 0.91001 0.93218 1.00000
  O36 O 0.16339 0.31685 0.84914 1.00000
  O37 O 0.16079 0.60734 0.49815 1.00000
  O38 O 0.33661 0.31685 0.34914 1.00000
  O39 O 0.20636 0.98030 0.07355 1.00000
  O40 O 0.57036 0.56298 0.17348 1.00000
  O41 O 0.73292 0.68787 0.96369 1.00000
  O42 O 0.89358 0.33716 0.03291 1.00000
  O43 O 0.83798 0.69999 0.78304 1.00000
  O44 O 0.00000 0.50000 0.00000 1.00000
  O45 O 0.50000 0.50000 0.50000 1.00000
  O46 O 0.23292 0.31213 0.53631 1.00000
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