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TaTl3(SnSe3)2

Alexandria ALEX

Alex-ID: agm004635141 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
TaTl3(SnSe3)2
Alex-ID
agm004635141
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
341.10
ų
晶胞参数 a
7.2474
Å
晶胞参数 b
7.2474
Å
晶胞参数 c
7.8444
Å
α 角
98.81
°
β 角
98.81
°
γ 角
119.64
°

组成

元素组成（原子分数）
组成信息
化学式
TaTl3(SnSe3)2
Ta
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-0.5378
eV/atom
校正后总能量
-54.3538
eV
原始总能量
-54.3538
eV

电子结构

间接带隙
0.6273
eV
直接带隙
0.7269
eV
费米能级态密度
-0.2212
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

TaTl3Se4 SnSe

计算时间

2022-06-29 13:25:23.844493

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: agm004635141).

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 agm004635141
data_agm004635141
_cell_length_a     7.24737
_cell_length_b     7.24737
_cell_length_c     7.84441
_cell_angle_alpha  98.80696
_cell_angle_beta   98.80696
_cell_angle_gamma  119.63929
_cell_volume       341.10048
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16995 0.83005 0.50000 1.00000
  Tl2 Tl 0.83005 0.16995 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33340 0.66660 0.00000 1.00000
  Sn2 Sn 0.66660 0.33340 0.00000 1.00000
  Se1 Se 0.93384 0.63587 0.80178 1.00000
  Se2 Se 0.77131 0.77131 0.20483 1.00000
  Se3 Se 0.06616 0.36413 0.19822 1.00000
  Se4 Se 0.63587 0.93384 0.80178 1.00000
  Se5 Se 0.22869 0.22869 0.79517 1.00000
  Se6 Se 0.36413 0.06616 0.19822 1.00000
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