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CsTl(H3Au)2

Alexandria ALEX

Alex-ID: agm007765321 · 空间群: C2/c (#15)

基础信息

化学式
CsTl(H3Au)2
Alex-ID
agm007765321
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
384.14
ų
晶胞参数 a
7.9175
Å
晶胞参数 b
7.9175
Å
晶胞参数 c
7.2170
Å
α 角
75.57
°
β 角
75.57
°
γ 角
109.64
°

组成

元素组成(原子分数)
组成信息
化学式
CsTl(H3Au)2
Cs
2.00 · 10.0%
Tl
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0597
eV/atom
形成能
-0.1344
eV/atom
校正后总能量
-61.1200
eV
原始总能量
-61.1200
eV

电子结构

间接带隙
1.4668
eV
直接带隙
1.4698
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_574_spg15

分解产物

CsH6Au TlAu

计算时间

2024-02-09 06:40:28

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: agm007765321).

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 agm007765321
data_agm007765321
_cell_length_a     7.91746
_cell_length_b     7.91746
_cell_length_c     7.21696
_cell_angle_alpha  75.56860
_cell_angle_beta   75.56860
_cell_angle_gamma  109.64398
_cell_volume       384.14444
_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 0.63821 0.36179 0.75000 1.00000
  Cs2 Cs 0.36179 0.63821 0.25000 1.00000
  Tl1 Tl 0.14513 0.85487 0.75000 1.00000
  Tl2 Tl 0.85487 0.14513 0.25000 1.00000
  H1 H 0.93359 0.14742 0.75342 1.00000
  H2 H 0.85258 0.06641 0.74658 1.00000
  H3 H 0.06641 0.85258 0.24658 1.00000
  H4 H 0.14742 0.93359 0.25342 1.00000
  H5 H 0.07113 0.52514 0.68426 1.00000
  H6 H 0.47486 0.92887 0.81574 1.00000
  H7 H 0.92887 0.47486 0.31574 1.00000
  H8 H 0.52514 0.07113 0.18426 1.00000
  H9 H 0.27181 0.36962 0.00314 1.00000
  H10 H 0.63038 0.72819 0.49686 1.00000
  H11 H 0.72819 0.63038 0.99686 1.00000
  H12 H 0.36962 0.27181 0.50314 1.00000
  Au1 Au 0.45260 0.17352 0.34557 1.00000
  Au2 Au 0.82648 0.54740 0.15443 1.00000
  Au3 Au 0.54740 0.82648 0.65443 1.00000
  Au4 Au 0.17352 0.45260 0.84557 1.00000
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