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Cs2TlW

Alexandria ALEX

Alex-ID: agm005496983 · 空间群: I-42d (#122)

基础信息

化学式
Cs2TlW
Alex-ID
agm005496983
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
314.27
ų
晶胞参数 a
13.5255
Å
晶胞参数 b
13.5255
Å
晶胞参数 c
13.5255
Å
α 角
159.12
°
β 角
159.12
°
γ 角
29.70
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TlW
Cs
4.00 · 50.0%
Tl
2.00 · 25.0%
W
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.7023
eV/atom
形成能
1.6469
eV/atom
校正后总能量
-20.8890
eV
原始总能量
-20.8890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
5.6722
总磁矩
6.7513
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Cs CsTl W

计算时间

2023-03-18 20:06:23.899589

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: agm005496983).

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 agm005496983
data_agm005496983
_cell_length_a     13.52547
_cell_length_b     13.52547
_cell_length_c     13.52547
_cell_angle_alpha  159.11520
_cell_angle_beta   159.11520
_cell_angle_gamma  29.70386
_cell_volume       314.26939
_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 0.12864 0.62500 0.00364 1.00000
  Cs2 Cs 0.62136 0.12500 0.99636 1.00000
  Cs3 Cs 0.37500 0.37864 0.50364 1.00000
  Cs4 Cs 0.87500 0.87136 0.49636 1.00000
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  W1 W 0.25000 0.75000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
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