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TlCu3(H4Au)2

Alexandria ALEX

Alex-ID: agm006705384 · 空间群: P1 (#1)

基础信息

化学式
TlCu3(H4Au)2
Alex-ID
agm006705384
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
168.17
ų
晶胞参数 a
4.9280
Å
晶胞参数 b
5.4008
Å
晶胞参数 c
8.3470
Å
α 角
57.72
°
β 角
73.82
°
γ 角
63.73
°

组成

元素组成(原子分数)
组成信息
化学式
TlCu3(H4Au)2
Tl
1.00 · 7.1%
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1732
eV/atom
形成能
0.1378
eV/atom
校正后总能量
-45.3896
eV
原始总能量
-45.3896
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5188
eV
费米能级态密度
1.0794
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_195_spg160

分解产物

CuH4 Cu2Au5 TlH3 Cu

计算时间

2025-06-11 22:22:31

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: agm006705384).

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 agm006705384
data_agm006705384
_cell_length_a     4.92804
_cell_length_b     5.40083
_cell_length_c     8.34701
_cell_angle_alpha  57.72439
_cell_angle_beta   73.81503
_cell_angle_gamma  63.72953
_cell_volume       168.16988
_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 0.17714 0.11244 0.51391 1.00000
  Cu1 Cu 0.49368 0.48715 0.03039 1.00000
  Cu2 Cu 0.98193 0.49439 0.03728 1.00000
  Cu3 Cu 0.51537 0.07202 0.90555 1.00000
  H1 H 0.68794 0.73860 0.88344 1.00000
  H2 H 0.35006 0.23874 0.04750 1.00000
  H3 H 0.77924 0.23623 0.20998 1.00000
  H4 H 0.25802 0.66282 0.35693 1.00000
  H5 H 0.71599 0.67060 0.35908 1.00000
  H6 H 0.25265 0.31217 0.72008 1.00000
  H7 H 0.71353 0.32238 0.72273 1.00000
  H8 H 0.13018 0.75425 0.99917 1.00000
  Au1 Au 0.96313 0.91787 0.15447 1.00000
  Au2 Au 0.48849 0.48765 0.53752 1.00000
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