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Cs2TlPd4Au

Alexandria ALEX

Alex-ID: agm040286065 · 空间群: R-3m (#166)

基础信息

化学式
Cs2TlPd4Au
Alex-ID
agm040286065
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
246.79
ų
晶胞参数 a
12.9902
Å
晶胞参数 b
12.9902
Å
晶胞参数 c
12.9902
Å
α 角
21.01
°
β 角
21.01
°
γ 角
21.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TlPd4Au
Cs
2.00 · 25.0%
Tl
1.00 · 12.5%
Pd
4.00 · 50.0%
Au
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0586
eV/atom
形成能
-0.1436
eV/atom
校正后总能量
-29.2766
eV
原始总能量
-29.2766
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3033
eV
费米能级态密度
6.7194
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

Cs5Au4 Cs2Au Cs2Pd3 TlPd3

计算时间

2025-07-01 08:46:00

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: agm040286065).

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 agm040286065
data_agm040286065
_cell_length_a     12.99023
_cell_length_b     12.99023
_cell_length_c     12.99023
_cell_angle_alpha  21.01138
_cell_angle_beta   21.01138
_cell_angle_gamma  21.01138
_cell_volume       246.78963
_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 0.24547 0.24547 0.24547 1.00000
  Cs2 Cs 0.75453 0.75453 0.75453 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66173 0.66173 0.66173 1.00000
  Pd2 Pd 0.16126 0.16126 0.16126 1.00000
  Pd3 Pd 0.83874 0.83874 0.83874 1.00000
  Pd4 Pd 0.33827 0.33827 0.33827 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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