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Tl2SnPd4

Alexandria ALEX

Alex-ID: agm003458570 · 空间群: P1 (#1)

基础信息

化学式
Tl2SnPd4
Alex-ID
agm003458570
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
267.56
ų
晶胞参数 a
7.5489
Å
晶胞参数 b
5.6772
Å
晶胞参数 c
7.6991
Å
α 角
104.64
°
β 角
118.28
°
γ 角
98.15
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2SnPd4
Tl
4.00 · 28.6%
Sn
2.00 · 14.3%
Pd
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-0.2823
eV/atom
校正后总能量
-62.9658
eV
原始总能量
-62.9658
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0663
eV
费米能级态密度
5.0460
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1625_spg1

分解产物

SnPd3 Tl TlPd

计算时间

2022-02-18 20:31:01.526167

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: agm003458570).

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 agm003458570
data_agm003458570
_cell_length_a     7.54888
_cell_length_b     5.67716
_cell_length_c     7.69911
_cell_angle_alpha  104.63635
_cell_angle_beta   118.28277
_cell_angle_gamma  98.15449
_cell_volume       267.56024
_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 0.62267 0.40220 0.64913 1.00000
  Tl2 Tl 0.76378 0.98292 0.36310 1.00000
  Tl3 Tl 0.54314 0.30695 0.04697 1.00000
  Tl4 Tl 0.14491 0.56232 0.87510 1.00000
  Sn1 Sn 0.25233 0.81514 0.53012 1.00000
  Sn2 Sn 0.96024 0.08136 0.06449 1.00000
  Pd1 Pd 0.17250 0.28936 0.51062 1.00000
  Pd2 Pd 0.32950 0.47925 0.26407 1.00000
  Pd3 Pd 0.86396 0.55410 0.46918 1.00000
  Pd4 Pd 0.66973 0.90893 0.64904 1.00000
  Pd5 Pd 0.33677 0.98092 0.25466 1.00000
  Pd6 Pd 0.12726 0.03717 0.79971 1.00000
  Pd7 Pd 0.54311 0.76897 0.91393 1.00000
  Pd8 Pd 0.92010 0.58040 0.10988 1.00000
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