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K(H2Ru)2

Alexandria ALEX

Alex-ID: agm007288403 · 空间群: I4_1/a (#88)

基础信息

化学式
K(H2Ru)2
Alex-ID
agm007288403
元素数
3
位点数
14
空间群
I4_1/a (#88)
晶系
tetragonal
体积
146.44
ų
晶胞参数 a
5.9544
Å
晶胞参数 b
5.9544
Å
晶胞参数 c
5.9544
Å
α 角
121.21
°
β 角
121.21
°
γ 角
87.91
°

组成

元素组成(原子分数)
组成信息
化学式
K(H2Ru)2
K
2.00 · 14.3%
H
8.00 · 57.1%
Ru
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.2881
eV/atom
形成能
0.0992
eV/atom
校正后总能量
-63.8371
eV
原始总能量
-63.8371
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
6.4908
总磁矩
3.1839
μB

其他信息

原型 ID

AB2C4_1817_spg2

分解产物

H8Ru3 K3H7Ru Ru

计算时间

2024-02-08 08:46:28

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: agm007288403).

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 agm007288403
data_agm007288403
_cell_length_a     5.95440
_cell_length_b     5.95440
_cell_length_c     5.95440
_cell_angle_alpha  121.21146
_cell_angle_beta   121.21146
_cell_angle_gamma  87.91420
_cell_volume       146.44061
_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 0.25000 0.75000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  H1 H 0.88496 0.95042 0.41384 1.00000
  H2 H 0.52888 0.11504 0.06546 1.00000
  H3 H 0.04958 0.46342 0.93454 1.00000
  H4 H 0.21342 0.77888 0.91384 1.00000
  H5 H 0.70042 0.78658 0.56546 1.00000
  H6 H 0.22112 0.13496 0.43454 1.00000
  H7 H 0.53658 0.47112 0.58616 1.00000
  H8 H 0.86504 0.29958 0.08616 1.00000
  Ru1 Ru 0.87500 0.12500 0.25000 1.00000
  Ru2 Ru 0.87500 0.62500 0.75000 1.00000
  Ru3 Ru 0.87500 0.12500 0.75000 1.00000
  Ru4 Ru 0.37500 0.12500 0.25000 1.00000
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