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K2TiHgSe4

Alexandria ALEX

Alex-ID: agm025448805 · 空间群: Fddd (#70)

基础信息

化学式
K2TiHgSe4
Alex-ID
agm025448805
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
513.88
ų
晶胞参数 a
13.7700
Å
晶胞参数 b
12.2591
Å
晶胞参数 c
7.6493
Å
α 角
84.13
°
β 角
62.33
°
γ 角
33.55
°

组成

元素组成(原子分数)
组成信息
化学式
K2TiHgSe4
K
4.00 · 25.0%
Ti
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
0.0031
eV/atom
形成能
-0.9732
eV/atom
校正后总能量
-64.4157
eV
原始总能量
-64.4157
eV

电子结构

间接带隙
1.7407
eV
直接带隙
1.7407
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_363_spg70

分解产物

K2TiSe3 HgSe

计算时间

2025-02-07 07:12:41

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: agm025448805).

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 agm025448805
data_agm025448805
_cell_length_a     13.77001
_cell_length_b     12.25906
_cell_length_c     7.64934
_cell_angle_alpha  84.12912
_cell_angle_beta   62.32576
_cell_angle_gamma  33.54512
_cell_volume       513.88077
_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 0.31782 0.31782 0.68218 1.00000
  K2 K 0.68218 0.68218 0.31782 1.00000
  K3 K 0.93218 0.93218 0.56782 1.00000
  K4 K 0.56782 0.56782 0.93218 1.00000
  Ti1 Ti 0.75000 0.75000 0.75000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.25000 0.25000 0.25000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24019 0.87780 0.55014 1.00000
  Se2 Se 0.33187 0.55014 0.87780 1.00000
  Se3 Se 0.55014 0.33187 0.24019 1.00000
  Se4 Se 0.87780 0.24019 0.33187 1.00000
  Se5 Se 0.00981 0.37220 0.69986 1.00000
  Se6 Se 0.91813 0.69986 0.37220 1.00000
  Se7 Se 0.69986 0.91813 0.00981 1.00000
  Se8 Se 0.37220 0.00981 0.91813 1.00000
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