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Tl4Ge3Au5

Alexandria ALEX

Alex-ID: agm005693405 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tl4Ge3Au5
Alex-ID
agm005693405
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
299.59
ų
晶胞参数 a
4.9592
Å
晶胞参数 b
6.2412
Å
晶胞参数 c
10.8847
Å
α 角
89.80
°
β 角
76.83
°
γ 角
66.58
°

组成

元素组成（原子分数）
组成信息
化学式
Tl4Ge3Au5
Tl
4.00 · 33.3%
Ge
3.00 · 25.0%
Au
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0729
eV/atom
形成能
0.0400
eV/atom
校正后总能量
-39.2242
eV
原始总能量
-39.2242
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
4.0309
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_53_spg12

分解产物

Tl2Au TlGe2Au3 Ge

计算时间

2023-06-29 13:07:46.018534

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: agm005693405).

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 agm005693405
data_agm005693405
_cell_length_a     4.95920
_cell_length_b     6.24115
_cell_length_c     10.88469
_cell_angle_alpha  89.79572
_cell_angle_beta   76.83162
_cell_angle_gamma  66.58427
_cell_volume       299.59034
_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 0.14981 0.70740 0.99297 1.00000
  Tl2 Tl 0.18230 0.97197 0.66343 1.00000
  Tl3 Tl 0.81770 0.02803 0.33657 1.00000
  Tl4 Tl 0.85019 0.29260 0.00703 1.00000
  Ge1 Ge 0.13736 0.47197 0.25329 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.86264 0.52803 0.74671 1.00000
  Au1 Au 0.59813 0.93724 0.86650 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.55103 0.64296 0.25500 1.00000
  Au4 Au 0.44897 0.35704 0.74500 1.00000
  Au5 Au 0.40187 0.06276 0.13350 1.00000
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