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K2Ag2H5

Alexandria ALEX

Alex-ID: agm007136676 · 空间群: Imma (#74)

基础信息

化学式
K2Ag2H5
Alex-ID
agm007136676
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
256.71
ų
晶胞参数 a
9.2104
Å
晶胞参数 b
9.2104
Å
晶胞参数 c
9.2104
Å
α 角
144.61
°
β 角
145.23
°
γ 角
50.45
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ag2H5
K
4.00 · 22.2%
Ag
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1012
eV/atom
形成能
-0.0570
eV/atom
校正后总能量
-49.2380
eV
原始总能量
-49.2380
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1918
eV
费米能级态密度
3.5676
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1_spg46

分解产物

K2AgH3 KH7 Ag

计算时间

2024-01-27 17:37:28.842558

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: agm007136676).

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 agm007136676
data_agm007136676
_cell_length_a     9.21038
_cell_length_b     9.21038
_cell_length_c     9.21038
_cell_angle_alpha  144.61354
_cell_angle_beta   145.23425
_cell_angle_gamma  50.44974
_cell_volume       256.71188
_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 0.61985 0.62462 0.99523 1.00000
  K2 K 0.38015 0.37538 0.00477 1.00000
  K3 K 0.12939 0.12462 0.00477 1.00000
  K4 K 0.87061 0.87538 0.99523 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ag3 Ag 0.72901 0.25000 0.47901 1.00000
  Ag4 Ag 0.27099 0.75000 0.52099 1.00000
  H1 H 0.74950 0.24950 0.00000 1.00000
  H2 H 0.25050 0.25050 0.50000 1.00000
  H3 H 0.74950 0.74950 0.50000 1.00000
  H4 H 0.25050 0.75050 0.00000 1.00000
  H5 H 0.66092 0.14492 0.51600 1.00000
  H6 H 0.33908 0.85508 0.48400 1.00000
  H7 H 0.12891 0.64492 0.48400 1.00000
  H8 H 0.87109 0.35508 0.51600 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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