K6U2Mo4O21

Alexandria ALEX

Alex-ID: agm005283841 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K6U2Mo4O21

Alex-ID

agm005283841

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

639.12

Å³

晶胞参数 a

7.9171

晶胞参数 b

8.1435

晶胞参数 c

10.6718

α 角

70.31

β 角

84.87

γ 角

80.86

组成

元素组成（原子分数）

组成信息

化学式

K6U2Mo4O21

6.00 · 18.2%

2.00 · 6.1%

4.00 · 12.1%

21.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5943

eV/atom

校正后总能量

-262.2480

原始总能量

-233.3759

电子结构

间接带隙

2.1783

直接带隙

2.1803

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C6D21_4_spg2

分解产物

K6U2Mo4O21

计算时间

2022-12-13 09:03:52.998751

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: agm005283841).

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 agm005283841
data_agm005283841
_cell_length_a     7.91707
_cell_length_b     8.14346
_cell_length_c     10.67178
_cell_angle_alpha  70.31334
_cell_angle_beta   84.86638
_cell_angle_gamma  80.86414
_cell_volume       639.12128
_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 0.92859 0.38742 0.28057 1.00000
  K2 K 0.71066 0.84028 0.01924 1.00000
  K3 K 0.59493 0.27796 0.66089 1.00000
  K4 K 0.07141 0.61258 0.71943 1.00000
  K5 K 0.28934 0.15972 0.98076 1.00000
  K6 K 0.40507 0.72204 0.33911 1.00000
  U1 U 0.48249 0.21809 0.31698 1.00000
  U2 U 0.51751 0.78191 0.68302 1.00000
  Mo1 Mo 0.25975 0.64040 0.03032 1.00000
  Mo2 Mo 0.84923 0.84540 0.38870 1.00000
  Mo3 Mo 0.15077 0.15460 0.61130 1.00000
  Mo4 Mo 0.74025 0.35960 0.96968 1.00000
  O1 O 0.21086 0.24204 0.43427 1.00000
  O2 O 0.54726 0.37108 0.39323 1.00000
  O3 O 0.03827 0.70908 0.00417 1.00000
  O4 O 0.45274 0.62892 0.60677 1.00000
  O5 O 0.92589 0.19663 0.62187 1.00000
  O6 O 0.72190 0.56155 0.82721 1.00000
  O7 O 0.64520 0.19668 0.93387 1.00000
  O8 O 0.35480 0.80332 0.06613 1.00000
  O9 O 0.63936 0.39938 0.11919 1.00000
  O10 O 0.27810 0.43845 0.17279 1.00000
  O11 O 0.23576 0.26959 0.70213 1.00000
  O12 O 0.07411 0.80337 0.37813 1.00000
  O13 O 0.96173 0.29092 0.99583 1.00000
  O14 O 0.78914 0.75796 0.56573 1.00000
  O15 O 0.77719 0.08221 0.31831 1.00000
  O16 O 0.42711 0.07614 0.22752 1.00000
  O17 O 0.57289 0.92386 0.77248 1.00000
  O18 O 0.36064 0.60062 0.88081 1.00000
  O19 O 0.22281 0.91779 0.68169 1.00000
  O20 O 0.76424 0.73041 0.29787 1.00000
  O21 O 0.50000 0.00000 0.50000 1.00000

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