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KIrRu

Alexandria ALEX

Alex-ID: agm003086232 · 空间群: Pnma (#62)

基础信息

化学式
KIrRu
Alex-ID
agm003086232
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
346.94
ų
晶胞参数 a
6.9760
Å
晶胞参数 b
4.2271
Å
晶胞参数 c
11.7653
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KIrRu
Ru
4.00 · 33.3%
K
4.00 · 33.3%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.9031
eV/atom
形成能
0.8664
eV/atom
校正后总能量
-66.5591
eV
原始总能量
-66.5591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
11.5158
总磁矩
1.8416
μB

其他信息

原型 ID

ABC_149_spg62

分解产物

IrRu K

计算时间

2015-08-19 19:50:54

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: agm003086232).

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 agm003086232
data_agm003086232
_cell_length_a     6.97602
_cell_length_b     4.22711
_cell_length_c     11.76531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.94023
_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
  Ru1 Ru 0.04056 0.25000 0.89067 1.00000
  Ru2 Ru 0.45944 0.75000 0.39067 1.00000
  Ru3 Ru 0.95944 0.75000 0.10933 1.00000
  Ru4 Ru 0.54056 0.25000 0.60933 1.00000
  K1 K 0.87324 0.25000 0.35805 1.00000
  K2 K 0.62676 0.75000 0.85805 1.00000
  K3 K 0.12676 0.75000 0.64195 1.00000
  K4 K 0.37324 0.25000 0.14195 1.00000
  Ir1 Ir 0.33586 0.25000 0.44607 1.00000
  Ir2 Ir 0.16414 0.75000 0.94607 1.00000
  Ir3 Ir 0.66414 0.75000 0.55393 1.00000
  Ir4 Ir 0.83586 0.25000 0.05393 1.00000
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