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Tl5As3Pd

Alexandria ALEX

Alex-ID: agm072504606 · 空间群: Cm (#8)

基础信息

化学式
Tl5As3Pd
Alex-ID
agm072504606
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
240.32
ų
晶胞参数 a
3.6578
Å
晶胞参数 b
8.1384
Å
晶胞参数 c
8.5761
Å
α 角
79.79
°
β 角
77.39
°
γ 角
76.74
°

组成

元素组成(原子分数)
组成信息
化学式
Tl5As3Pd
Tl
5.00 · 55.6%
As
3.00 · 33.3%
Pd
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1357
eV/atom
形成能
0.0266
eV/atom
校正后总能量
-30.7338
eV
原始总能量
-30.7338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0679
eV
费米能级态密度
3.3663
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_919_spg8

分解产物

TlAs As2Pd Tl

计算时间

2024-09-25 20:07:07.270036

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: agm072504606).

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 agm072504606
data_agm072504606
_cell_length_a     3.65777
_cell_length_b     8.13840
_cell_length_c     8.57607
_cell_angle_alpha  79.79368
_cell_angle_beta   77.39301
_cell_angle_gamma  76.73844
_cell_volume       240.31505
_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
  Tl1 Tl 0.23796 0.27532 0.58164 1.00000
  Tl2 Tl 0.77135 0.95915 0.83327 1.00000
  Tl3 Tl 0.47391 0.17549 0.19762 1.00000
  Tl4 Tl 0.95188 0.54506 0.90100 1.00000
  Tl5 Tl 0.20328 0.76793 0.15958 1.00000
  As1 As 0.74414 0.48956 0.35109 1.00000
  As2 As 0.54346 0.68385 0.56467 1.00000
  As3 As 0.97318 0.90456 0.48378 1.00000
  Pd1 Pd 0.10084 0.19908 0.92735 1.00000
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