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KH6IrRu

Alexandria ALEX

Alex-ID: agm007663003 · 空间群: Amm2 (#38)

基础信息

化学式
KH6IrRu
Alex-ID
agm007663003
元素数
4
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
83.53
ų
晶胞参数 a
5.5991
Å
晶胞参数 b
5.5991
Å
晶胞参数 c
3.1565
Å
α 角
90.00
°
β 角
90.00
°
γ 角
122.43
°

组成

元素组成(原子分数)
组成信息
化学式
KH6IrRu
K
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2844
eV/atom
形成能
0.0370
eV/atom
校正后总能量
-38.3447
eV
原始总能量
-38.3447
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
4.4550
总磁矩
0.5741
μB

其他信息

原型 ID

ABCD6_101_spg1

分解产物

IrRu3 K2H7Ir H2 IrRu

计算时间

2024-03-05 15:48:35.570208

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: agm007663003).

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 agm007663003
data_agm007663003
_cell_length_a     5.59912
_cell_length_b     5.59912
_cell_length_c     3.15650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.42818
_cell_volume       83.52581
_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 0.01230 0.98770 0.00000 1.00000
  H1 H 0.36177 0.02505 0.50000 1.00000
  H2 H 0.97495 0.63823 0.50000 1.00000
  H3 H 0.39596 0.60404 0.00000 1.00000
  H4 H 0.66854 0.96033 0.50000 1.00000
  H5 H 0.51932 0.48068 0.50000 1.00000
  H6 H 0.03967 0.33146 0.50000 1.00000
  Ir1 Ir 0.70314 0.29686 0.50000 1.00000
  Ru1 Ru 0.32419 0.67581 0.50000 1.00000
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