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K8H8Au3

Alexandria ALEX

Alex-ID: agm006367185 · 空间群: C2/m (#12)

基础信息

化学式
K8H8Au3
Alex-ID
agm006367185
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
462.09
ų
晶胞参数 a
10.8789
Å
晶胞参数 b
10.8789
Å
晶胞参数 c
8.3575
Å
α 角
70.33
°
β 角
70.33
°
γ 角
29.89
°

组成

元素组成(原子分数)
组成信息
化学式
K8H8Au3
K
8.00 · 42.1%
H
8.00 · 42.1%
Au
3.00 · 15.8%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-0.2267
eV/atom
校正后总能量
-48.8745
eV
原始总能量
-48.8745
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
5.2518
总磁矩
0.1977
μB

其他信息

原型 ID

A3B8C8_8_spg12

分解产物

KH KH2Au KAu

计算时间

2024-02-25 01:28:15

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: agm006367185).

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 agm006367185
data_agm006367185
_cell_length_a     10.87892
_cell_length_b     10.87892
_cell_length_c     8.35754
_cell_angle_alpha  70.33432
_cell_angle_beta   70.33432
_cell_angle_gamma  29.89323
_cell_volume       462.09356
_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 0.02760 0.02760 0.21665 1.00000
  K2 K 0.97240 0.97240 0.78335 1.00000
  K3 K 0.32985 0.32985 0.96625 1.00000
  K4 K 0.67015 0.67015 0.03375 1.00000
  K5 K 0.39547 0.39547 0.43268 1.00000
  K6 K 0.60453 0.60453 0.56732 1.00000
  K7 K 0.20658 0.20658 0.69118 1.00000
  K8 K 0.79342 0.79342 0.30882 1.00000
  H1 H 0.11336 0.11336 0.51031 1.00000
  H2 H 0.88664 0.88664 0.48969 1.00000
  H3 H 0.18390 0.18390 0.09508 1.00000
  H4 H 0.81610 0.81610 0.90492 1.00000
  H5 H 0.25724 0.25724 0.32829 1.00000
  H6 H 0.74276 0.74276 0.67171 1.00000
  H7 H 0.47368 0.47368 0.83343 1.00000
  H8 H 0.52632 0.52632 0.16657 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.17302 0.17302 0.30869 1.00000
  Au3 Au 0.82698 0.82698 0.69131 1.00000
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