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KAgH4

Alexandria ALEX

Alex-ID: agm005848331 · 空间群: P-1 (#2)

基础信息

化学式
KAgH4
Alex-ID
agm005848331
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
186.01
ų
晶胞参数 a
5.3872
Å
晶胞参数 b
5.1818
Å
晶胞参数 c
8.6996
Å
α 角
105.24
°
β 角
125.90
°
γ 角
90.08
°

组成

元素组成(原子分数)
组成信息
化学式
KAgH4
K
2.00 · 16.7%
Ag
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1920
eV/atom
形成能
0.0503
eV/atom
校正后总能量
-33.2217
eV
原始总能量
-33.2217
eV

电子结构

间接带隙
1.8014
eV
直接带隙
1.8014
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1817_spg12

分解产物

K2AgH3 KH7 Ag

计算时间

2023-07-10 00:54:40.678021

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: agm005848331).

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 agm005848331
data_agm005848331
_cell_length_a     5.38718
_cell_length_b     5.18179
_cell_length_c     8.69964
_cell_angle_alpha  105.24133
_cell_angle_beta   125.89779
_cell_angle_gamma  90.07746
_cell_volume       186.01255
_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 0.99334 0.99524 0.24908 1.00000
  K2 K 0.00666 0.00476 0.75092 1.00000
  Ag1 Ag 0.50536 0.50312 0.74763 1.00000
  Ag2 Ag 0.49464 0.49688 0.25237 1.00000
  H1 H 0.81933 0.50663 0.75455 1.00000
  H2 H 0.80788 0.50040 0.25870 1.00000
  H3 H 0.40830 0.16001 0.15745 1.00000
  H4 H 0.41911 0.16628 0.65367 1.00000
  H5 H 0.18067 0.49337 0.24545 1.00000
  H6 H 0.19212 0.49960 0.74130 1.00000
  H7 H 0.59170 0.83999 0.84255 1.00000
  H8 H 0.58089 0.83372 0.34633 1.00000
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