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KH3Au

Alexandria ALEX

Alex-ID: agm003067751 · 空间群: P2_1/c (#14)

基础信息

化学式
KH3Au
Alex-ID
agm003067751
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
321.31
ų
晶胞参数 a
17.5651
Å
晶胞参数 b
6.4219
Å
晶胞参数 c
7.1658
Å
α 角
90.00
°
β 角
156.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KH3Au
H
12.00 · 60.0%
K
4.00 · 20.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0987
eV/atom
形成能
-0.1713
eV/atom
校正后总能量
-59.8203
eV
原始总能量
-59.8203
eV

电子结构

间接带隙
1.8344
eV
直接带隙
1.9351
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1871_spg14

分解产物

KH6Au KH2Au

计算时间

2016-01-26 15:46:20

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: agm003067751).

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 agm003067751
data_agm003067751
_cell_length_a     17.56514
_cell_length_b     6.42191
_cell_length_c     7.16584
_cell_angle_alpha  90.00000
_cell_angle_beta   156.57786
_cell_angle_gamma  90.00000
_cell_volume       321.30895
_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
  H1 H 0.17309 0.79851 0.41467 1.00000
  H2 H 0.82691 0.20149 0.58533 1.00000
  H3 H 0.32691 0.29851 0.08533 1.00000
  H4 H 0.67309 0.70149 0.91467 1.00000
  H5 H 0.17788 0.14737 0.06521 1.00000
  H6 H 0.82212 0.85263 0.93479 1.00000
  H7 H 0.32212 0.64737 0.43479 1.00000
  H8 H 0.67788 0.35263 0.56521 1.00000
  H9 H 0.54837 0.94798 0.97174 1.00000
  H10 H 0.45163 0.05202 0.02826 1.00000
  H11 H 0.95163 0.44798 0.52826 1.00000
  H12 H 0.04837 0.55202 0.47174 1.00000
  K1 K 0.29207 0.85164 0.03616 1.00000
  K2 K 0.70793 0.14836 0.96384 1.00000
  K3 K 0.20793 0.35164 0.46384 1.00000
  K4 K 0.79207 0.64836 0.53616 1.00000
  Au1 Au 0.15183 0.34445 0.84981 1.00000
  Au2 Au 0.84817 0.65555 0.15019 1.00000
  Au3 Au 0.34817 0.84445 0.65019 1.00000
  Au4 Au 0.65183 0.15555 0.34981 1.00000
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