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K2Pa(IrO4)3

Alexandria ALEX

Alex-ID: agm004493431 · 空间群: R-3m (#166)

基础信息

化学式
K2Pa(IrO4)3
Alex-ID
agm004493431
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
287.21
ų
晶胞参数 a
7.5533
Å
晶胞参数 b
7.5533
Å
晶胞参数 c
7.5533
Å
α 角
57.50
°
β 角
57.50
°
γ 角
57.50
°

组成

元素组成(原子分数)
组成信息
化学式
K2Pa(IrO4)3
K
2.00 · 11.1%
Pa
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0443
eV/atom
形成能
-1.8852
eV/atom
校正后总能量
-131.7189
eV
原始总能量
-123.2914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0228
eV
费米能级态密度
13.9089
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

K(IrO3)2 KPaO3 KO12 Pa2O5

计算时间

2022-06-20 17:11:07.829881

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: agm004493431).

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 agm004493431
data_agm004493431
_cell_length_a     7.55330
_cell_length_b     7.55330
_cell_length_c     7.55330
_cell_angle_alpha  57.50247
_cell_angle_beta   57.50247
_cell_angle_gamma  57.50247
_cell_volume       287.21329
_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 0.62584 0.62584 0.62584 1.00000
  K2 K 0.37416 0.37416 0.37416 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30826 0.30826 0.91956 1.00000
  O2 O 0.92077 0.92077 0.34936 1.00000
  O3 O 0.34936 0.92077 0.92077 1.00000
  O4 O 0.91956 0.30826 0.30826 1.00000
  O5 O 0.92077 0.34936 0.92077 1.00000
  O6 O 0.30826 0.91956 0.30826 1.00000
  O7 O 0.69174 0.69174 0.08044 1.00000
  O8 O 0.07923 0.07923 0.65064 1.00000
  O9 O 0.65064 0.07923 0.07923 1.00000
  O10 O 0.08044 0.69174 0.69174 1.00000
  O11 O 0.07923 0.65064 0.07923 1.00000
  O12 O 0.69174 0.08044 0.69174 1.00000
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