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CsTl3

Alexandria ALEX

Alex-ID: agm002145676 · 空间群: C2 (#5)

基础信息

化学式
CsTl3
Alex-ID
agm002145676
元素数
2
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
493.25
ų
晶胞参数 a
7.2472
Å
晶胞参数 b
7.2472
Å
晶胞参数 c
11.1738
Å
α 角
113.39
°
β 角
113.39
°
γ 角
84.20
°

组成

元素组成(原子分数)
组成信息
化学式
CsTl3
Cs
3.00 · 25.0%
Tl
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0224
eV/atom
形成能
-0.0714
eV/atom
校正后总能量
-24.7224
eV
原始总能量
-24.7224
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0940
eV
费米能级态密度
5.6600
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_363_spg5

分解产物

CsTl3

计算时间

2018-06-12 00:35:54

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: agm002145676).

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 agm002145676
data_agm002145676
_cell_length_a     7.24722
_cell_length_b     7.24722
_cell_length_c     11.17381
_cell_angle_alpha  113.39256
_cell_angle_beta   113.39256
_cell_angle_gamma  84.19706
_cell_volume       493.24854
_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 0.02998 0.97002 0.00000 1.00000
  Cs2 Cs 0.67815 0.18295 0.26185 1.00000
  Cs3 Cs 0.81705 0.32185 0.73815 1.00000
  Tl1 Tl 0.47942 0.52058 0.00000 1.00000
  Tl2 Tl 0.41931 0.74267 0.28856 1.00000
  Tl3 Tl 0.25733 0.58069 0.71144 1.00000
  Tl4 Tl 0.37520 0.05229 0.81296 1.00000
  Tl5 Tl 0.94771 0.62480 0.18704 1.00000
  Tl6 Tl 0.58792 0.75830 0.61212 1.00000
  Tl7 Tl 0.24170 0.41208 0.38788 1.00000
  Tl8 Tl 0.23274 0.06652 0.50087 1.00000
  Tl9 Tl 0.93348 0.76726 0.49913 1.00000
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