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Tl(HAu)2

Alexandria ALEX

Alex-ID: agm005962016 · 空间群: P-1 (#2)

基础信息

化学式
Tl(HAu)2
Alex-ID
agm005962016
元素数
3
位点数
5
空间群
P-1 (#2)
晶系
triclinic
体积
88.11
ų
晶胞参数 a
5.4326
Å
晶胞参数 b
6.9280
Å
晶胞参数 c
3.5112
Å
α 角
106.09
°
β 角
133.28
°
γ 角
91.22
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(HAu)2
Tl
1.00 · 20.0%
H
2.00 · 40.0%
Au
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.1383
eV/atom
形成能
0.1034
eV/atom
校正后总能量
-14.8835
eV
原始总能量
-14.8835
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
0.7788
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1985_spg71

分解产物

TlH3 Au TlAu

计算时间

2023-07-09 20:58:54.671039

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: agm005962016).

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 agm005962016
data_agm005962016
_cell_length_a     5.43257
_cell_length_b     6.92797
_cell_length_c     3.51118
_cell_angle_alpha  106.09172
_cell_angle_beta   133.28471
_cell_angle_gamma  91.21943
_cell_volume       88.11002
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33172 0.66591 0.43507 1.00000
  H2 H 0.66828 0.33409 0.56493 1.00000
  Au1 Au 0.66894 0.33402 0.06756 1.00000
  Au2 Au 0.33106 0.66598 0.93244 1.00000
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