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Cs2H6Au

Alexandria ALEX

Alex-ID: agm005693337 · 空间群: C2/m (#12)

基础信息

化学式
Cs2H6Au
Alex-ID
agm005693337
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
442.09
ų
晶胞参数 a
7.4649
Å
晶胞参数 b
7.4649
Å
晶胞参数 c
9.7499
Å
α 角
114.19
°
β 角
114.19
°
γ 角
70.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2H6Au
Cs
4.00 · 22.2%
H
12.00 · 66.7%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-0.2004
eV/atom
校正后总能量
-52.4654
eV
原始总能量
-52.4654
eV

电子结构

间接带隙
2.3592
eV
直接带隙
2.3784
eV
费米能级态密度
0.0000
总磁矩
0.1121
μB

其他信息

原型 ID

AB2C6_2653_spg12

分解产物

CsH CsH6Au CsH2Au

计算时间

2023-07-12 20:28:12.647807

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: agm005693337).

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 agm005693337
data_agm005693337
_cell_length_a     7.46488
_cell_length_b     7.46488
_cell_length_c     9.74987
_cell_angle_alpha  114.18835
_cell_angle_beta   114.18836
_cell_angle_gamma  70.00162
_cell_volume       442.08577
_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 0.18255 0.68509 0.67611 1.00000
  Cs2 Cs 0.68509 0.18255 0.67611 1.00000
  Cs3 Cs 0.81745 0.31491 0.32389 1.00000
  Cs4 Cs 0.31491 0.81745 0.32389 1.00000
  H1 H 0.91336 0.91336 0.38033 1.00000
  H2 H 0.08664 0.08664 0.61967 1.00000
  H3 H 0.71741 0.71741 0.57215 1.00000
  H4 H 0.28259 0.28259 0.42785 1.00000
  H5 H 0.03572 0.47153 0.97529 1.00000
  H6 H 0.47153 0.03572 0.97529 1.00000
  H7 H 0.96428 0.52847 0.02471 1.00000
  H8 H 0.52847 0.96428 0.02471 1.00000
  H9 H 0.03547 0.03547 0.01887 1.00000
  H10 H 0.96453 0.96453 0.98113 1.00000
  H11 H 0.38788 0.38788 0.90160 1.00000
  H12 H 0.61212 0.61212 0.09840 1.00000
  Au1 Au 0.23696 0.23696 0.76182 1.00000
  Au2 Au 0.76304 0.76304 0.23818 1.00000
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