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Ti2Tl2PdSe6

Alexandria ALEX

Alex-ID: agm004580245 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ti2Tl2PdSe6
Alex-ID
agm004580245
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
278.76
ų
晶胞参数 a
6.4046
Å
晶胞参数 b
6.4046
Å
晶胞参数 c
8.0755
Å
α 角
97.65
°
β 角
97.65
°
γ 角
119.27
°

组成

元素组成（原子分数）
组成信息
化学式
Ti2Tl2PdSe6
Ti
2.00 · 18.2%
Tl
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0887
eV/atom
形成能
-0.7144
eV/atom
校正后总能量
-54.5176
eV
原始总能量
-54.5176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0394
eV
费米能级态密度
4.7205
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Ti4TlSe8 TlPd2Se3 Tl2Pd3Se2 Ti(TlSe)4

计算时间

2022-06-25 03:35:44.805498

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: agm004580245).

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 agm004580245
data_agm004580245
_cell_length_a     6.40464
_cell_length_b     6.40464
_cell_length_c     8.07546
_cell_angle_alpha  97.65052
_cell_angle_beta   97.65052
_cell_angle_gamma  119.27043
_cell_volume       278.75649
_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
  Ti1 Ti 0.31434 0.68566 0.50000 1.00000
  Ti2 Ti 0.68566 0.31434 0.50000 1.00000
  Tl1 Tl 0.84164 0.15836 0.00000 1.00000
  Tl2 Tl 0.15836 0.84164 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.71837 0.71837 0.67002 1.00000
  Se2 Se 0.08421 0.41690 0.69862 1.00000
  Se3 Se 0.28163 0.28163 0.32998 1.00000
  Se4 Se 0.41690 0.08421 0.69862 1.00000
  Se5 Se 0.91579 0.58310 0.30138 1.00000
  Se6 Se 0.58310 0.91579 0.30138 1.00000
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