K2MoO4

Alexandria ALEX

Alex-ID: agm016974619 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

K2MoO4

Alex-ID

agm016974619

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

560.33

Å³

晶胞参数 a

6.2198

晶胞参数 b

6.3854

晶胞参数 c

16.0700

α 角

90.75

β 角

89.78

γ 角

118.60

组成

元素组成（原子分数）

组成信息

化学式

K2MoO4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-2.2578

eV/atom

校正后总能量

-194.6918

原始总能量

-169.3312

电子结构

间接带隙

4.5029

直接带隙

4.5234

费米能级态密度

0.0000

总磁矩

0.4255

μB

其他信息

原型 ID

AB2C4_5822_spg1

分解产物

K2MoO4

计算时间

2024-10-01 19:30:05.053205

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: agm016974619).

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 agm016974619
data_agm016974619
_cell_length_a     6.21984
_cell_length_b     6.38536
_cell_length_c     16.06995
_cell_angle_alpha  90.74629
_cell_angle_beta   89.78313
_cell_angle_gamma  118.59649
_cell_volume       560.32708
_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 0.00607 0.99128 0.50020 1.00000
  K2 K 0.00213 0.00588 0.99880 1.00000
  K3 K 0.29919 0.63795 0.90082 1.00000
  K4 K 0.93341 0.97191 0.74588 1.00000
  K5 K 0.06920 0.05712 0.25087 1.00000
  K6 K 0.62854 0.29298 0.60052 1.00000
  K7 K 0.69638 0.35274 0.09651 1.00000
  K8 K 0.38707 0.69469 0.39761 1.00000
  Mo1 Mo 0.29495 0.64233 0.63956 1.00000
  Mo2 Mo 0.61986 0.30056 0.86277 1.00000
  Mo3 Mo 0.71985 0.35929 0.36090 1.00000
  Mo4 Mo 0.36281 0.70014 0.13750 1.00000
  O1 O 0.53612 0.80811 0.56615 1.00000
  O2 O 0.78905 0.60019 0.90465 1.00000
  O3 O 0.46436 0.21945 0.43134 1.00000
  O4 O 0.21697 0.45662 0.06340 1.00000
  O5 O 0.18393 0.32734 0.62230 1.00000
  O6 O 0.29851 0.21446 0.85923 1.00000
  O7 O 0.84127 0.67898 0.36803 1.00000
  O8 O 0.69001 0.81945 0.13113 1.00000
  O9 O 0.05296 0.71699 0.62310 1.00000
  O10 O 0.66053 0.10408 0.93264 1.00000
  O11 O 0.94681 0.27806 0.39296 1.00000
  O12 O 0.27530 0.92252 0.11148 1.00000
  O13 O 0.42054 0.72634 0.74221 1.00000
  O14 O 0.73955 0.28926 0.76205 1.00000
  O15 O 0.61161 0.24570 0.25822 1.00000
  O16 O 0.25302 0.58560 0.23915 1.00000

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