CsTl(H4Au)2

Alexandria ALEX

Alex-ID: agm007615862 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsTl(H4Au)2

Alex-ID

agm007615862

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

206.37

Å³

晶胞参数 a

5.1884

晶胞参数 b

5.5088

晶胞参数 c

8.4487

α 角

96.41

β 角

97.28

γ 角

118.50

组成

元素组成（原子分数）

组成信息

化学式

CsTl(H4Au)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1155

eV/atom

形成能

-0.0545

eV/atom

校正后总能量

-36.3488

原始总能量

-36.3488

电子结构

间接带隙

2.5623

直接带隙

2.6356

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

TlH3 CsH6Au TlAu Au

计算时间

2024-08-14 08:19:28.571310

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: agm007615862).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007615862
data_agm007615862
_cell_length_a     5.18842
_cell_length_b     5.50884
_cell_length_c     8.44868
_cell_angle_alpha  96.41318
_cell_angle_beta   97.27931
_cell_angle_gamma  118.49656
_cell_volume       206.36912
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85285 0.90191 0.32914 1.00000
  H2 H 0.15645 0.59541 0.12198 1.00000
  H3 H 0.14715 0.09809 0.67086 1.00000
  H4 H 0.44554 0.44153 0.26576 1.00000
  H5 H 0.55446 0.55847 0.73424 1.00000
  H6 H 0.55380 0.05075 0.18349 1.00000
  H7 H 0.44620 0.94925 0.81651 1.00000
  H8 H 0.84355 0.40459 0.87802 1.00000
  Au1 Au 0.50456 0.74764 0.22397 1.00000
  Au2 Au 0.49544 0.25236 0.77603 1.00000

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