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KZrRu

Alexandria ALEX

Alex-ID: agm002090366 · 空间群: Pm (#6)

基础信息

化学式
KZrRu
Alex-ID
agm002090366
元素数
3
位点数
6
空间群
Pm (#6)
晶系
monoclinic
体积
183.32
ų
晶胞参数 a
3.8521
Å
晶胞参数 b
6.1489
Å
晶胞参数 c
7.7426
Å
α 角
90.00
°
β 角
91.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KZrRu
K
2.00 · 33.3%
Zr
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.7280
eV/atom
形成能
0.2992
eV/atom
校正后总能量
-36.0569
eV
原始总能量
-36.0569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0843
eV
费米能级态密度
3.5355
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_911_spg25

分解产物

K ZrRu

计算时间

2021-11-10 19:44:41.760980

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: agm002090366).

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 agm002090366
data_agm002090366
_cell_length_a     3.85213
_cell_length_b     6.14891
_cell_length_c     7.74258
_cell_angle_alpha  90.00000
_cell_angle_beta   91.62292
_cell_angle_gamma  90.00000
_cell_volume       183.32004
_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 0.98661 0.00000 0.13060 1.00000
  K2 K 0.46915 0.50000 0.39944 1.00000
  Zr1 Zr 0.50503 0.50000 0.87093 1.00000
  Zr2 Zr 0.49375 0.00000 0.66795 1.00000
  Ru1 Ru 0.99854 0.73980 0.74931 1.00000
  Ru2 Ru 0.99854 0.26020 0.74931 1.00000
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