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CsTl2Te4As

Alexandria ALEX

Alex-ID: agm004870596 · 空间群: Imma (#74)

基础信息

化学式
CsTl2Te4As
Alex-ID
agm004870596
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
577.03
ų
晶胞参数 a
9.3597
Å
晶胞参数 b
9.3597
Å
晶胞参数 c
9.2513
Å
α 角
119.75
°
β 角
119.75
°
γ 角
90.07
°

组成

元素组成(原子分数)
组成信息
化学式
CsTl2Te4As
Cs
2.00 · 12.5%
Tl
4.00 · 25.0%
Te
8.00 · 50.0%
As
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.2085
eV/atom
形成能
-0.1557
eV/atom
校正后总能量
-48.1017
eV
原始总能量
-48.1017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
3.0928
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

TlTe2As Cs2Te5 Tl2Te As

计算时间

2022-07-13 09:16:05.032494

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: agm004870596).

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 agm004870596
data_agm004870596
_cell_length_a     9.35974
_cell_length_b     9.35974
_cell_length_c     9.25135
_cell_angle_alpha  119.75034
_cell_angle_beta   119.75041
_cell_angle_gamma  90.07181
_cell_volume       577.02852
_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 0.00000 0.50000 0.00001 1.00000
  Cs2 Cs 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.26720 0.80280 0.03578 1.00000
  Te2 Te 0.69719 0.23280 0.46422 1.00000
  Te3 Te 0.30280 0.76719 0.53578 1.00000
  Te4 Te 0.73281 0.19720 0.96422 1.00000
  Te5 Te 0.73461 0.76712 0.96594 1.00000
  Te6 Te 0.73288 0.76539 0.53406 1.00000
  Te7 Te 0.26712 0.23461 0.46594 1.00000
  Te8 Te 0.26539 0.23288 0.03406 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
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