KYMnWO6

Alexandria ALEX

Alex-ID: agm005223569 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

KYMnWO6

Alex-ID

agm005223569

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

262.40

Å³

晶胞参数 a

5.7323

晶胞参数 b

5.5525

晶胞参数 c

8.2449

α 角

89.40

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

KYMnWO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0056

eV/atom

形成能

-2.6540

eV/atom

校正后总能量

-171.9552

原始总能量

-151.4640

电子结构

间接带隙

2.7701

直接带隙

2.9196

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Y6WO12 Mn3WO6 K2WO4

计算时间

2023-05-08 11:15:31.267233

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: agm005223569).

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 agm005223569
data_agm005223569
_cell_length_a     5.73226
_cell_length_b     5.55246
_cell_length_c     8.24485
_cell_angle_alpha  89.40171
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.40398
_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 0.25254 0.75353 0.00343 1.00000
  K2 K 0.75254 0.24647 0.99657 1.00000
  Y1 Y 0.16301 0.74197 0.50186 1.00000
  Y2 Y 0.66301 0.25803 0.49814 1.00000
  Mn1 Mn 0.22041 0.25189 0.24792 1.00000
  Mn2 Mn 0.72041 0.74811 0.75208 1.00000
  W1 W 0.23058 0.23447 0.74449 1.00000
  W2 W 0.73058 0.76553 0.25551 1.00000
  O1 O 0.95668 0.43399 0.67863 1.00000
  O2 O 0.45668 0.56601 0.32137 1.00000
  O3 O 0.92208 0.47392 0.32306 1.00000
  O4 O 0.42208 0.52608 0.67694 1.00000
  O5 O 0.55477 0.05572 0.24687 1.00000
  O6 O 0.05477 0.94428 0.75313 1.00000
  O7 O 0.52870 0.07426 0.75683 1.00000
  O8 O 0.02870 0.92574 0.24317 1.00000
  O9 O 0.26874 0.14537 0.50290 1.00000
  O10 O 0.76874 0.85463 0.49710 1.00000
  O11 O 0.21911 0.28948 0.96908 1.00000
  O12 O 0.71911 0.71052 0.03092 1.00000

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