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Tl3(SbAu)4

Alexandria ALEX

Alex-ID: agm009772706 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tl3(SbAu)4
Alex-ID
agm009772706
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
327.60
ų
晶胞参数 a
12.8702
Å
晶胞参数 b
12.8702
Å
晶胞参数 c
12.8702
Å
α 角
158.65
°
β 角
155.01
°
γ 角
33.10
°

组成

元素组成（原子分数）
组成信息
化学式
Tl3(SbAu)4
Tl
3.00 · 27.3%
Sb
4.00 · 36.4%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0729
eV/atom
形成能
-0.0198
eV/atom
校正后总能量
-36.9162
eV
原始总能量
-36.9161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6904
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_136_spg12

分解产物

Tl2Sb2Au3 Sb2Au TlSbAu

计算时间

2024-04-01 01:07:13

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: agm009772706).

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 agm009772706
data_agm009772706
_cell_length_a     12.87021
_cell_length_b     12.87021
_cell_length_c     12.87021
_cell_angle_alpha  158.65173
_cell_angle_beta   155.00803
_cell_angle_gamma  33.09652
_cell_volume       327.59707
_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 0.13802 0.63802 0.50000 1.00000
  Tl2 Tl 0.86198 0.36198 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.71559 0.21559 0.50000 1.00000
  Sb2 Sb 0.55764 0.55764 0.00000 1.00000
  Sb3 Sb 0.44236 0.44236 0.00000 1.00000
  Sb4 Sb 0.28441 0.78441 0.50000 1.00000
  Au1 Au 0.77603 0.77603 0.00000 1.00000
  Au2 Au 0.39402 0.89402 0.50000 1.00000
  Au3 Au 0.60598 0.10598 0.50000 1.00000
  Au4 Au 0.22397 0.22397 0.00000 1.00000
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