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K2ZnPtRhO6

Alexandria ALEX

Alex-ID: agm010900432 · 空间群: Cm (#8)

基础信息

化学式
K2ZnPtRhO6
Alex-ID
agm010900432
元素数
5
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
158.35
ų
晶胞参数 a
7.7632
Å
晶胞参数 b
7.7632
Å
晶胞参数 c
7.1697
Å
α 角
66.83
°
β 角
113.17
°
γ 角
156.41
°

组成

元素组成(原子分数)
组成信息
化学式
K2ZnPtRhO6
K
2.00 · 18.2%
Zn
1.00 · 9.1%
Pt
1.00 · 9.1%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-1.4288
eV/atom
校正后总能量
-62.3880
eV
原始总能量
-58.1742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0088
eV
费米能级态密度
5.5867
总磁矩
1.0571
μB

其他信息

原型 ID

ABCD2E6_12_spg8

分解产物

K2Zn(PtO3)2 K3PtO4 K3Rh3O8 K4(RhO2)7 ZnO

计算时间

2025-04-01 09:26:33

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: agm010900432).

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 agm010900432
data_agm010900432
_cell_length_a     7.76323
_cell_length_b     7.76323
_cell_length_c     7.16974
_cell_angle_alpha  66.82895
_cell_angle_beta   113.17105
_cell_angle_gamma  156.40833
_cell_volume       158.34863
_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 0.54182 0.45818 0.58127 1.00000
  K2 K 0.79155 0.20845 0.07884 1.00000
  Zn1 Zn 0.66945 0.33055 0.33908 1.00000
  Pt1 Pt 0.00418 0.99582 0.99855 1.00000
  Rh1 Rh 0.33122 0.66878 0.66422 1.00000
  O1 O 0.59071 0.40929 0.00116 1.00000
  O2 O 0.92399 0.07601 0.68476 1.00000
  O3 O 0.26754 0.73246 0.36512 1.00000
  O4 O 0.74585 0.25415 0.66724 1.00000
  O5 O 0.07325 0.92675 0.30471 1.00000
  O6 O 0.41329 0.58671 0.98173 1.00000
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