K2PdN4(ClO4)2

Alexandria ALEX

Alex-ID: agm010767255 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2PdN4(ClO4)2

Alex-ID

agm010767255

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

602.70

Å³

晶胞参数 a

7.4830

晶胞参数 b

9.5469

晶胞参数 c

9.6575

α 角

90.00

β 角

119.12

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2PdN4(ClO4)2

4.00 · 11.8%

2.00 · 5.9%

8.00 · 23.5%

4.00 · 11.8%

16.00 · 47.1%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-1.1754

eV/atom

校正后总能量

-202.7244

原始总能量

-191.4878

电子结构

间接带隙

1.3945

直接带隙

1.3989

费米能级态密度

-0.0015

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E8_0_spg14

分解产物

K2Pd(NO3)4 N2Cl KNO3 PdCl2

计算时间

2025-01-21 07:19:56

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: agm010767255).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010767255
data_agm010767255
_cell_length_a     7.48302
_cell_length_b     9.54688
_cell_length_c     9.65749
_cell_angle_alpha  90.00000
_cell_angle_beta   119.12338
_cell_angle_gamma  90.00000
_cell_volume       602.70160
_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 0.66436 0.54712 0.82894 1.00000
  K2 K 0.66436 0.95288 0.32894 1.00000
  K3 K 0.33564 0.45288 0.17106 1.00000
  K4 K 0.33564 0.04712 0.67106 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  N1 N 0.11585 0.46883 0.74968 1.00000
  N2 N 0.85576 0.29910 0.46561 1.00000
  N3 N 0.14424 0.79910 0.03439 1.00000
  N4 N 0.85576 0.20090 0.96561 1.00000
  N5 N 0.88415 0.96883 0.75032 1.00000
  N6 N 0.88415 0.53117 0.25032 1.00000
  N7 N 0.11585 0.03117 0.24968 1.00000
  N8 N 0.14424 0.70090 0.53439 1.00000
  Cl1 Cl 0.71090 0.61309 0.48624 1.00000
  Cl2 Cl 0.28910 0.11309 0.01376 1.00000
  Cl3 Cl 0.71090 0.88691 0.98624 1.00000
  Cl4 Cl 0.28910 0.38691 0.51376 1.00000
  O1 O 0.00604 0.92779 0.70754 1.00000
  O2 O 0.29873 0.49063 0.84334 1.00000
  O3 O 0.95685 0.20414 0.55715 1.00000
  O4 O 0.00604 0.57221 0.20754 1.00000
  O5 O 0.95685 0.29586 0.05715 1.00000
  O6 O 0.32135 0.71789 0.64309 1.00000
  O7 O 0.67865 0.21789 0.85691 1.00000
  O8 O 0.04315 0.70414 0.94285 1.00000
  O9 O 0.70127 0.99063 0.65666 1.00000
  O10 O 0.04315 0.79586 0.44285 1.00000
  O11 O 0.32135 0.78211 0.14309 1.00000
  O12 O 0.29873 0.00937 0.34334 1.00000
  O13 O 0.99396 0.42779 0.79246 1.00000
  O14 O 0.99396 0.07221 0.29246 1.00000
  O15 O 0.67865 0.28211 0.35691 1.00000
  O16 O 0.70127 0.50937 0.15666 1.00000

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