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Tl12BiAu7

Alexandria ALEX

Alex-ID: agm005777934 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tl12BiAu7
Alex-ID
agm005777934
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
571.34
ų
晶胞参数 a
10.4617
Å
晶胞参数 b
8.6730
Å
晶胞参数 c
8.6731
Å
α 角
75.08
°
β 角
66.29
°
γ 角
113.71
°

组成

元素组成（原子分数）
组成信息
化学式
Tl12BiAu7
Tl
12.00 · 60.0%
Bi
1.00 · 5.0%
Au
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-0.0046
eV/atom
校正后总能量
-55.3098
eV
原始总能量
-55.3098
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
8.1918
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_38_spg148

分解产物

Tl2Au BiAu

计算时间

2023-07-15 13:19:47.496435

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: agm005777934).

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 agm005777934
data_agm005777934
_cell_length_a     10.46172
_cell_length_b     8.67301
_cell_length_c     8.67307
_cell_angle_alpha  75.07837
_cell_angle_beta   66.29148
_cell_angle_gamma  113.70723
_cell_volume       571.34410
_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 0.67497 0.39155 0.15898 1.00000
  Tl2 Tl 0.16604 0.84102 0.55053 1.00000
  Tl3 Tl 0.36970 0.24476 0.06755 1.00000
  Tl4 Tl 0.56275 0.93245 0.31232 1.00000
  Tl5 Tl 0.71657 0.55053 0.60845 1.00000
  Tl6 Tl 0.87506 0.31231 0.75524 1.00000
  Tl7 Tl 0.12494 0.68769 0.24476 1.00000
  Tl8 Tl 0.28343 0.44947 0.39155 1.00000
  Tl9 Tl 0.43725 0.06755 0.68768 1.00000
  Tl10 Tl 0.63030 0.75524 0.93245 1.00000
  Tl11 Tl 0.83396 0.15898 0.44947 1.00000
  Tl12 Tl 0.32503 0.60845 0.84102 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.95295 0.30850 0.04235 1.00000
  Au2 Au 0.00470 0.95765 0.35084 1.00000
  Au3 Au 0.35555 0.35084 0.69150 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.64445 0.64916 0.30850 1.00000
  Au6 Au 0.99530 0.04235 0.64916 1.00000
  Au7 Au 0.04705 0.69150 0.95765 1.00000
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