K2U2MoO10

Alexandria ALEX

Alex-ID: agm010849809 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2U2MoO10

Alex-ID

agm010849809

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

557.96

Å³

晶胞参数 a

7.0304

晶胞参数 b

7.2126

晶胞参数 c

11.4006

α 角

77.55

β 角

83.69

γ 角

82.77

组成

元素组成（原子分数）

组成信息

化学式

K2U2MoO10

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0099

eV/atom

形成能

-2.9964

eV/atom

校正后总能量

-260.2791

原始总能量

-239.1713

电子结构

间接带隙

1.8122

直接带隙

1.8238

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D10_121_spg2

分解产物

K6U2Mo4O21 K2U2O7 UO3

计算时间

2025-03-01 01:35:08

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: agm010849809).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010849809
data_agm010849809
_cell_length_a     7.03040
_cell_length_b     7.21259
_cell_length_c     11.40063
_cell_angle_alpha  77.54626
_cell_angle_beta   83.69142
_cell_angle_gamma  82.77228
_cell_volume       557.96132
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.96771 0.05230 0.68590 1.00000
  K3 K 0.03229 0.94770 0.31410 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  U1 U 0.76092 0.48825 0.43666 1.00000
  U2 U 0.23908 0.51175 0.56334 1.00000
  U3 U 0.71895 0.53387 0.75789 1.00000
  U4 U 0.28105 0.46613 0.24211 1.00000
  Mo1 Mo 0.17629 0.60712 0.90313 1.00000
  Mo2 Mo 0.82371 0.39288 0.09687 1.00000
  O1 O 0.15550 0.44150 0.05440 1.00000
  O2 O 0.84450 0.55850 0.94560 1.00000
  O3 O 0.91296 0.47302 0.60553 1.00000
  O4 O 0.08704 0.52698 0.39447 1.00000
  O5 O 0.79756 0.22160 0.47189 1.00000
  O6 O 0.20244 0.77840 0.52811 1.00000
  O7 O 0.72663 0.75264 0.39015 1.00000
  O8 O 0.27337 0.24736 0.60985 1.00000
  O9 O 0.11555 0.53508 0.76864 1.00000
  O10 O 0.88445 0.46492 0.23136 1.00000
  O11 O 0.71776 0.79612 0.70658 1.00000
  O12 O 0.28224 0.20388 0.29342 1.00000
  O13 O 0.46109 0.47343 0.38997 1.00000
  O14 O 0.53891 0.52657 0.61003 1.00000
  O15 O 0.71033 0.27475 0.82333 1.00000
  O16 O 0.28967 0.72525 0.17667 1.00000
  O17 O 0.43492 0.59942 0.87483 1.00000
  O18 O 0.56508 0.40058 0.12517 1.00000
  O19 O 0.10508 0.84924 0.90078 1.00000
  O20 O 0.89492 0.15076 0.09922 1.00000

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