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Cs2TlHg5Pd

Alexandria ALEX

Alex-ID: agm005168012 · 空间群: I4mm (#107)

基础信息

化学式
Cs2TlHg5Pd
Alex-ID
agm005168012
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
304.15
ų
晶胞参数 a
7.4669
Å
晶胞参数 b
7.4669
Å
晶胞参数 c
7.4669
Å
α 角
94.20
°
β 角
117.61
°
γ 角
117.61
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TlHg5Pd
Cs
2.00 · 22.2%
Tl
1.00 · 11.1%
Hg
5.00 · 55.6%
Pd
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0743
eV/atom
形成能
-0.1393
eV/atom
校正后总能量
-12.3300
eV
原始总能量
-12.3300
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
5.5298
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

CsHg3Pd Cs(Tl2Hg)2 CsHg2

计算时间

2023-01-25 21:43:15.728690

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: agm005168012).

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 agm005168012
data_agm005168012
_cell_length_a     7.46692
_cell_length_b     7.46692
_cell_length_c     7.46692
_cell_angle_alpha  94.19976
_cell_angle_beta   117.60562
_cell_angle_gamma  117.60562
_cell_volume       304.15070
_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
  Cs1 Cs 0.50000 0.26835 0.76835 1.00000
  Cs2 Cs 0.50000 0.76835 0.26835 1.00000
  Tl1 Tl 1.00000 0.68129 0.68129 1.00000
  Hg1 Hg 0.50386 0.26760 0.26760 1.00000
  Hg2 Hg 0.49614 0.76373 0.76373 1.00000
  Hg3 Hg 0.00000 0.76373 0.26760 1.00000
  Hg4 Hg 0.00000 0.26760 0.76373 1.00000
  Hg5 Hg 0.00000 0.25389 0.25389 1.00000
  Pd1 Pd 1.00000 0.96550 0.96550 1.00000
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