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K4H8Au

Alexandria ALEX

Alex-ID: agm097784785 · 空间群: P1 (#1)

基础信息

化学式
K4H8Au
Alex-ID
agm097784785
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
232.27
ų
晶胞参数 a
4.3154
Å
晶胞参数 b
7.4061
Å
晶胞参数 c
8.2255
Å
α 角
111.53
°
β 角
104.43
°
γ 角
74.49
°

组成

元素组成(原子分数)
组成信息
化学式
K4H8Au
K
4.00 · 30.8%
H
8.00 · 61.5%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0593
eV/atom
形成能
-0.1857
eV/atom
校正后总能量
-36.0176
eV
原始总能量
-36.0176
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
2.8141
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_2078_spg5

分解产物

KH7 KH KH2Au

计算时间

2025-06-21 20:11:31

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: agm097784785).

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 agm097784785
data_agm097784785
_cell_length_a     4.31542
_cell_length_b     7.40613
_cell_length_c     8.22546
_cell_angle_alpha  111.52903
_cell_angle_beta   104.43158
_cell_angle_gamma  74.48856
_cell_volume       232.27014
_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 0.05118 0.78719 0.90134 1.00000
  K2 K 0.22269 0.02258 0.46021 1.00000
  K3 K 0.79580 0.28615 0.84798 1.00000
  K4 K 0.94139 0.52175 0.40558 1.00000
  H1 H 0.59347 0.24232 0.37557 1.00000
  H2 H 0.46225 0.06452 0.93211 1.00000
  H3 H 0.84611 0.90339 0.60719 1.00000
  H4 H 0.50001 0.60220 0.65713 1.00000
  H5 H 0.34550 0.38882 0.14520 1.00000
  H6 H 0.17661 0.40565 0.70015 1.00000
  H7 H 0.57322 0.91819 0.16301 1.00000
  H8 H 0.49420 0.70369 0.65060 1.00000
  Au1 Au 0.49757 0.15355 0.15392 1.00000
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