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W5Cl

Alexandria ALEX

Alex-ID: agm005441817 · 空间群: Cm (#8)

基础信息

化学式
W5Cl
Alex-ID
agm005441817
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
98.26
ų
晶胞参数 a
5.8885
Å
晶胞参数 b
5.8885
Å
晶胞参数 c
5.9169
Å
α 角
74.11
°
β 角
74.11
°
γ 角
29.96
°

组成

元素组成(原子分数)
组成信息
化学式
W5Cl
W
5.00 · 83.3%
Cl
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.8307
eV/atom
形成能
0.5493
eV/atom
校正后总能量
-62.7238
eV
原始总能量
-62.7238
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.5799
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_445_spg8

分解产物

WCl2 W

计算时间

2023-03-20 14:17:42.647370

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: agm005441817).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005441817
data_agm005441817
_cell_length_a     5.88851
_cell_length_b     5.88851
_cell_length_c     5.91689
_cell_angle_alpha  74.10815
_cell_angle_beta   74.10815
_cell_angle_gamma  29.96174
_cell_volume       98.26149
_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
  W1 W 0.66365 0.66365 0.64374 1.00000
  W2 W 0.33129 0.33129 0.34140 1.00000
  W3 W 0.37943 0.37943 0.75050 1.00000
  W4 W 0.04168 0.04168 0.38624 1.00000
  W5 W 0.72134 0.72134 0.08464 1.00000
  Cl1 Cl 0.02929 0.02929 0.96015 1.00000
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