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K2NbHgSe4

Alexandria ALEX

Alex-ID: agm004766038 · 空间群: Fddd (#70)

基础信息

化学式
K2NbHgSe4
Alex-ID
agm004766038
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
564.29
ų
晶胞参数 a
6.9329
Å
晶胞参数 b
7.5981
Å
晶胞参数 c
12.5273
Å
α 角
82.75
°
β 角
73.94
°
γ 角
62.86
°

组成

元素组成(原子分数)
组成信息
化学式
K2NbHgSe4
K
4.00 · 25.0%
Nb
2.00 · 12.5%
Hg
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1469
eV/atom
形成能
-0.7422
eV/atom
校正后总能量
-65.0708
eV
原始总能量
-65.0708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0201
eV
费米能级态密度
5.5285
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

NbSe2 K3NbSe4 Hg HgSe

计算时间

2023-01-22 03:33:29.721761

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: agm004766038).

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 agm004766038
data_agm004766038
_cell_length_a     6.93290
_cell_length_b     7.59814
_cell_length_c     12.52725
_cell_angle_alpha  82.74745
_cell_angle_beta   73.93588
_cell_angle_gamma  62.85628
_cell_volume       564.29251
_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 0.18496 1.00000 0.63008 1.00000
  K2 K 0.81504 0.00000 0.36992 1.00000
  K3 K 0.56504 0.50000 0.86992 1.00000
  K4 K 0.93496 0.50000 0.13008 1.00000
  Nb1 Nb 0.25000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33397 0.79376 0.11392 1.00000
  Se2 Se 0.24165 0.20624 0.88608 1.00000
  Se3 Se 0.87227 0.79376 0.88608 1.00000
  Se4 Se 0.55211 0.20624 0.11392 1.00000
  Se5 Se 0.41603 0.70624 0.38608 1.00000
  Se6 Se 0.50835 0.29376 0.61392 1.00000
  Se7 Se 0.87773 0.70624 0.61392 1.00000
  Se8 Se 0.19789 0.29376 0.38608 1.00000
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