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Tl5As2Au5

Alexandria ALEX

Alex-ID: agm005647285 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tl5As2Au5
Alex-ID
agm005647285
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
313.00
ų
晶胞参数 a
4.5525
Å
晶胞参数 b
6.3373
Å
晶胞参数 c
11.6955
Å
α 角
95.88
°
β 角
90.00
°
γ 角
111.05
°

组成

元素组成（原子分数）
组成信息
化学式
Tl5As2Au5
Tl
5.00 · 41.7%
As
2.00 · 16.7%
Au
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-0.0279
eV/atom
校正后总能量
-37.8514
eV
原始总能量
-37.8514
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0472
eV
费米能级态密度
4.0456
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_24_spg12

分解产物

Tl3As2Au3 TlAu

计算时间

2023-06-18 22:11:11.929600

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: agm005647285).

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 agm005647285
data_agm005647285
_cell_length_a     4.55245
_cell_length_b     6.33726
_cell_length_c     11.69551
_cell_angle_alpha  95.87808
_cell_angle_beta   89.99998
_cell_angle_gamma  111.04993
_cell_volume       312.99813
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.65713 0.31426 0.11323 1.00000
  Tl3 Tl 0.78823 0.57645 0.40722 1.00000
  Tl4 Tl 0.21177 0.42355 0.59278 1.00000
  Tl5 Tl 0.34287 0.68574 0.88677 1.00000
  As1 As 0.05670 0.11341 0.80018 1.00000
  As2 As 0.94330 0.88659 0.19982 1.00000
  Au1 Au 0.13119 0.26238 0.32884 1.00000
  Au2 Au 0.64288 0.28575 0.75939 1.00000
  Au3 Au 0.35712 0.71425 0.24061 1.00000
  Au4 Au 0.86881 0.73762 0.67116 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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