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KAs2H9

Alexandria ALEX

Alex-ID: agm101445259 · 空间群: P1 (#1)

基础信息

化学式
KAs2H9
Alex-ID
agm101445259
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
146.29
ų
晶胞参数 a
4.5368
Å
晶胞参数 b
6.6561
Å
晶胞参数 c
6.9426
Å
α 角
135.68
°
β 角
87.10
°
γ 角
92.04
°

组成

元素组成(原子分数)
组成信息
化学式
KAs2H9
K
1.00 · 8.3%
As
2.00 · 16.7%
H
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.2406
eV/atom
形成能
0.0991
eV/atom
校正后总能量
-38.3693
eV
原始总能量
-38.3693
eV

电子结构

间接带隙
1.1050
eV
直接带隙
1.1050
eV
费米能级态密度
-0.0011
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_1140_spg1

分解产物

KAsH4 AsH9 K3As7

计算时间

2025-06-14 11:30:52

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: agm101445259).

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 agm101445259
data_agm101445259
_cell_length_a     4.53676
_cell_length_b     6.65610
_cell_length_c     6.94259
_cell_angle_alpha  135.67793
_cell_angle_beta   87.09738
_cell_angle_gamma  92.03806
_cell_volume       146.29003
_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 0.75688 0.04367 0.93405 1.00000
  As1 As 0.15333 0.63075 0.34833 1.00000
  As2 As 0.54611 0.32570 0.69269 1.00000
  H1 H 0.26220 0.77016 0.64664 1.00000
  H2 H 0.03845 0.94457 0.49810 1.00000
  H3 H 0.03585 0.48057 0.05269 1.00000
  H4 H 0.47483 0.68167 0.28086 1.00000
  H5 H 0.42580 0.19857 0.41878 1.00000
  H6 H 0.38946 0.61473 0.85409 1.00000
  H7 H 0.83044 0.42853 0.65186 1.00000
  H8 H 0.82965 0.57182 0.41525 1.00000
  H9 H 0.25698 0.30925 0.20668 1.00000
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