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K(H2Au)2

Alexandria ALEX

Alex-ID: agm007288445 · 空间群: I4_1/a (#88)

基础信息

化学式
K(H2Au)2
Alex-ID
agm007288445
元素数
3
位点数
14
空间群
I4_1/a (#88)
晶系
tetragonal
体积
203.14
ų
晶胞参数 a
6.7487
Å
晶胞参数 b
6.7487
Å
晶胞参数 c
6.7487
Å
α 角
123.88
°
β 角
123.88
°
γ 角
83.41
°

组成

元素组成(原子分数)
组成信息
化学式
K(H2Au)2
K
2.00 · 14.3%
H
8.00 · 57.1%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1437
eV/atom
形成能
-0.0651
eV/atom
校正后总能量
-42.1429
eV
原始总能量
-42.1429
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
2.6524
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_4382_spg70

分解产物

KAu5 KH6Au KH2Au

计算时间

2024-02-08 19:25:19

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: agm007288445).

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 agm007288445
data_agm007288445
_cell_length_a     6.74873
_cell_length_b     6.74873
_cell_length_c     6.74873
_cell_angle_alpha  123.87559
_cell_angle_beta   123.87559
_cell_angle_gamma  83.40890
_cell_volume       203.14064
_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
  K1 K 0.25000 0.75000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  H1 H 0.92212 0.02914 0.47164 1.00000
  H2 H 0.54952 0.07788 0.10702 1.00000
  H3 H 0.97086 0.44250 0.89298 1.00000
  H4 H 0.19250 0.79952 0.97164 1.00000
  H5 H 0.77914 0.80750 0.60702 1.00000
  H6 H 0.20048 0.17212 0.39298 1.00000
  H7 H 0.55750 0.45048 0.52836 1.00000
  H8 H 0.82788 0.22086 0.02836 1.00000
  Au1 Au 0.87500 0.12500 0.25000 1.00000
  Au2 Au 0.87500 0.62500 0.75000 1.00000
  Au3 Au 0.87500 0.12500 0.75000 1.00000
  Au4 Au 0.37500 0.12500 0.25000 1.00000
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