K5W3Se7

Alexandria ALEX

Alex-ID: agm008197898 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

K5W3Se7

Alex-ID

agm008197898

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

932.74

Å³

晶胞参数 a

10.7478

晶胞参数 b

11.1118

晶胞参数 c

10.7695

α 角

62.38

β 角

60.07

γ 角

61.07

组成

元素组成（原子分数）

组成信息

化学式

K5W3Se7

10.00 · 33.3%

6.00 · 20.0%

14.00 · 46.7%

能量与稳定性

凸包上方能量

0.0418

eV/atom

形成能

-0.7603

eV/atom

校正后总能量

-160.4195

原始总能量

-160.4195

电子结构

间接带隙

0.0013

直接带隙

0.0098

费米能级态密度

15.1570

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C7_5_spg1

分解产物

K2Se WSe2 W

计算时间

2025-01-31 23:39:16

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: agm008197898).

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 agm008197898
data_agm008197898
_cell_length_a     10.74778
_cell_length_b     11.11181
_cell_length_c     10.76945
_cell_angle_alpha  62.37572
_cell_angle_beta   60.07272
_cell_angle_gamma  61.07365
_cell_volume       932.74461
_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 0.99699 0.01511 0.98622 1.00000
  K2 K 0.57904 0.38818 0.98591 1.00000
  K3 K 0.00614 0.38528 0.59815 1.00000
  K4 K 0.05349 0.64424 0.24362 1.00000
  K5 K 0.52286 0.05770 0.41786 1.00000
  K6 K 0.04215 0.38853 0.98584 1.00000
  K7 K 0.46130 0.00248 0.06952 1.00000
  K8 K 0.99697 0.05777 0.41776 1.00000
  K9 K 0.89604 0.82121 0.85620 1.00000
  K10 K 0.42170 0.82092 0.85637 1.00000
  W1 W 0.37499 0.59089 0.65445 1.00000
  W2 W 0.60903 0.64618 0.37121 1.00000
  W3 W 0.36871 0.64612 0.37129 1.00000
  W4 W 0.64366 0.37497 0.59591 1.00000
  W5 W 0.38090 0.37488 0.59595 1.00000
  W6 W 0.62694 0.39641 0.34504 1.00000
  Se1 Se 0.21524 0.66320 0.90149 1.00000
  Se2 Se 0.72846 0.84685 0.20369 1.00000
  Se3 Se 0.62990 0.60400 0.62536 1.00000
  Se4 Se 0.34610 0.84035 0.46263 1.00000
  Se5 Se 0.13607 0.60382 0.62546 1.00000
  Se6 Se 0.21586 0.84661 0.20396 1.00000
  Se7 Se 0.41040 0.33437 0.84028 1.00000
  Se8 Se 0.61680 0.63228 0.12910 1.00000
  Se9 Se 0.82096 0.17479 0.74706 1.00000
  Se10 Se 0.86365 0.42269 0.34013 1.00000
  Se11 Se 0.62998 0.16132 0.57424 1.00000
  Se12 Se 0.36886 0.42252 0.34021 1.00000
  Se13 Se 0.25281 0.17456 0.74731 1.00000
  Se14 Se 0.79332 0.21824 0.19070 1.00000

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