KMoO4

Alexandria ALEX

Alex-ID: agm005239682 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KMoO4

Alex-ID

agm005239682

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

421.58

Å³

晶胞参数 a

7.7039

晶胞参数 b

7.9681

晶胞参数 c

8.5755

α 角

114.02

β 角

117.69

γ 角

85.63

组成

元素组成（原子分数）

组成信息

化学式

KMoO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.2055

eV/atom

形成能

-1.8657

eV/atom

校正后总能量

-171.8422

原始总能量

-146.4816

电子结构

间接带隙

0.9335

直接带隙

0.9471

费米能级态密度

-0.2361

总磁矩

4.0658

μB

其他信息

原型 ID

ABC4_752_spg2

分解产物

K2Mo2O7 K2Mo3O10 KO12

计算时间

2023-05-10 02:51:21.951701

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: agm005239682).

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 agm005239682
data_agm005239682
_cell_length_a     7.70390
_cell_length_b     7.96812
_cell_length_c     8.57554
_cell_angle_alpha  114.02459
_cell_angle_beta   117.69003
_cell_angle_gamma  85.62527
_cell_volume       421.57761
_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 0.08614 0.64661 0.88201 1.00000
  K2 K 0.91386 0.35339 0.11799 1.00000
  K3 K 0.28847 0.06656 0.80239 1.00000
  K4 K 0.71153 0.93344 0.19761 1.00000
  Mo1 Mo 0.51471 0.52408 0.71326 1.00000
  Mo2 Mo 0.48529 0.47592 0.28674 1.00000
  Mo3 Mo 0.31093 0.09582 0.37913 1.00000
  Mo4 Mo 0.68907 0.90418 0.62087 1.00000
  O1 O 0.40127 0.35527 0.41416 1.00000
  O2 O 0.59873 0.64473 0.58584 1.00000
  O3 O 0.34497 0.91126 0.46834 1.00000
  O4 O 0.65503 0.08874 0.53166 1.00000
  O5 O 0.40614 0.30439 0.67837 1.00000
  O6 O 0.59386 0.69561 0.32163 1.00000
  O7 O 0.31901 0.98705 0.15790 1.00000
  O8 O 0.68099 0.01295 0.84210 1.00000
  O9 O 0.24753 0.42791 0.08357 1.00000
  O10 O 0.75247 0.57209 0.91643 1.00000
  O11 O 0.05946 0.11773 0.30387 1.00000
  O12 O 0.94054 0.88227 0.69613 1.00000
  O13 O 0.37612 0.68973 0.79294 1.00000
  O14 O 0.62388 0.31027 0.20706 1.00000
  O15 O 0.06678 0.74373 0.35573 1.00000
  O16 O 0.93322 0.25627 0.64427 1.00000

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