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K3Tl9Hg2

Alexandria ALEX

Alex-ID: agm005606405 · 空间群: Immm (#71)

基础信息

化学式
K3Tl9Hg2
Alex-ID
agm005606405
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
468.59
ų
晶胞参数 a
5.3490
Å
晶胞参数 b
9.8455
Å
晶胞参数 c
9.8455
Å
α 角
73.95
°
β 角
74.24
°
γ 角
74.24
°

组成

元素组成(原子分数)
组成信息
化学式
K3Tl9Hg2
K
3.00 · 21.4%
Tl
9.00 · 64.3%
Hg
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0384
eV/atom
形成能
-0.0685
eV/atom
校正后总能量
-26.2835
eV
原始总能量
-26.2835
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
6.4623
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

K6Tl17 KTlHg Tl

计算时间

2023-06-14 05:23:56.559437

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: agm005606405).

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 agm005606405
data_agm005606405
_cell_length_a     5.34900
_cell_length_b     9.84546
_cell_length_c     9.84546
_cell_angle_alpha  73.95002
_cell_angle_beta   74.23765
_cell_angle_gamma  74.23765
_cell_volume       468.59460
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.69679 0.30321 0.30321 1.00000
  K3 K 0.30321 0.69679 0.69679 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.65871 0.97636 0.70622 1.00000
  Tl3 Tl 0.34129 0.02364 0.29378 1.00000
  Tl4 Tl 0.65871 0.70622 0.97636 1.00000
  Tl5 Tl 0.34129 0.29378 0.02364 1.00000
  Tl6 Tl 0.86464 0.85943 0.41130 1.00000
  Tl7 Tl 0.13536 0.14057 0.58870 1.00000
  Tl8 Tl 0.86464 0.41130 0.85943 1.00000
  Tl9 Tl 0.13536 0.58870 0.14057 1.00000
  Hg1 Hg 0.50000 0.32642 0.67358 1.00000
  Hg2 Hg 0.50000 0.67358 0.32642 1.00000
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