K2Pd(NO3)4

Alexandria ALEX

Alex-ID: agm005267017 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Pd(NO3)4

Alex-ID

agm005267017

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,262.70

Å³

晶胞参数 a

15.9845

晶胞参数 b

8.1416

晶胞参数 c

9.7053

α 角

88.66

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

K2Pd(NO3)4

8.00 · 10.5%

4.00 · 5.3%

16.00 · 21.1%

48.00 · 63.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2142

eV/atom

校正后总能量

-487.1009

原始总能量

-453.3910

电子结构

间接带隙

1.8557

直接带隙

1.8686

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D12_119_spg14

分解产物

K2Pd(NO3)4

计算时间

2024-10-06 18:35:35

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: agm005267017).

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 agm005267017
data_agm005267017
_cell_length_a     15.98453
_cell_length_b     8.14164
_cell_length_c     9.70530
_cell_angle_alpha  88.65782
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1262.70421
_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 0.84095 0.23106 0.01101 1.00000
  K2 K 0.65905 0.23106 0.51101 1.00000
  K3 K 0.09532 0.25426 0.55471 1.00000
  K4 K 0.90468 0.74574 0.44529 1.00000
  K5 K 0.15905 0.76894 0.98899 1.00000
  K6 K 0.40468 0.25426 0.05471 1.00000
  K7 K 0.59532 0.74574 0.94529 1.00000
  K8 K 0.34095 0.76894 0.48899 1.00000
  Pd1 Pd 0.87792 0.73525 0.81514 1.00000
  Pd2 Pd 0.62208 0.73525 0.31514 1.00000
  Pd3 Pd 0.12208 0.26475 0.18486 1.00000
  Pd4 Pd 0.37792 0.26475 0.68486 1.00000
  N1 N 0.19457 0.56752 0.29086 1.00000
  N2 N 0.96332 0.42273 0.24279 1.00000
  N3 N 0.80543 0.43248 0.70914 1.00000
  N4 N 0.04296 0.94852 0.24504 1.00000
  N5 N 0.45704 0.94852 0.74504 1.00000
  N6 N 0.76811 0.90178 0.19877 1.00000
  N7 N 0.73189 0.90178 0.69877 1.00000
  N8 N 0.46332 0.57727 0.25721 1.00000
  N9 N 0.30543 0.56752 0.79086 1.00000
  N10 N 0.54296 0.05148 0.25496 1.00000
  N11 N 0.69457 0.43248 0.20914 1.00000
  N12 N 0.95704 0.05148 0.75496 1.00000
  N13 N 0.23189 0.09822 0.80123 1.00000
  N14 N 0.53668 0.42273 0.74279 1.00000
  N15 N 0.26811 0.09822 0.30123 1.00000
  N16 N 0.03668 0.57727 0.75721 1.00000
  O1 O 0.99886 0.44882 0.35424 1.00000
  O2 O 0.10783 0.52580 0.78769 1.00000
  O3 O 0.84152 0.95334 0.20495 1.00000
  O4 O 0.20018 0.48680 0.40045 1.00000
  O5 O 0.52674 0.19714 0.28054 1.00000
  O6 O 0.47326 0.80286 0.71946 1.00000
  O7 O 0.79982 0.51320 0.59955 1.00000
  O8 O 0.59007 0.97269 0.34814 1.00000
  O9 O 0.09007 0.02731 0.15186 1.00000
  O10 O 0.15848 0.04666 0.79505 1.00000
  O11 O 0.50114 0.44882 0.85424 1.00000
  O12 O 0.34152 0.04666 0.29505 1.00000
  O13 O 0.50125 0.66529 0.35248 1.00000
  O14 O 0.51827 0.97946 0.15097 1.00000
  O15 O 0.22062 0.71129 0.27415 1.00000
  O16 O 0.84069 0.49660 0.81932 1.00000
  O17 O 0.65848 0.95334 0.70495 1.00000
  O18 O 0.75551 0.80427 0.80335 1.00000
  O19 O 0.24449 0.19573 0.19665 1.00000
  O20 O 0.71866 0.93644 0.10376 1.00000
  O21 O 0.99875 0.66529 0.85248 1.00000
  O22 O 0.78134 0.93644 0.60376 1.00000
  O23 O 0.28134 0.06356 0.89624 1.00000
  O24 O 0.98173 0.97946 0.65097 1.00000
  O25 O 0.49875 0.33471 0.64752 1.00000
  O26 O 0.34069 0.50340 0.68068 1.00000
  O27 O 0.90993 0.97269 0.84814 1.00000
  O28 O 0.72062 0.28871 0.22585 1.00000
  O29 O 0.15931 0.50340 0.18068 1.00000
  O30 O 0.65931 0.49660 0.31932 1.00000
  O31 O 0.97326 0.19714 0.78054 1.00000
  O32 O 0.29982 0.48680 0.90045 1.00000
  O33 O 0.49886 0.55118 0.14576 1.00000
  O34 O 0.74449 0.80427 0.30335 1.00000
  O35 O 0.70018 0.51320 0.09955 1.00000
  O36 O 0.01827 0.02054 0.34903 1.00000
  O37 O 0.40993 0.02731 0.65186 1.00000
  O38 O 0.89217 0.47420 0.21231 1.00000
  O39 O 0.27938 0.71129 0.77415 1.00000
  O40 O 0.02674 0.80286 0.21946 1.00000
  O41 O 0.21866 0.06356 0.39624 1.00000
  O42 O 0.39217 0.52580 0.28769 1.00000
  O43 O 0.48173 0.02054 0.84903 1.00000
  O44 O 0.00114 0.55118 0.64576 1.00000
  O45 O 0.25551 0.19573 0.69665 1.00000
  O46 O 0.00125 0.33471 0.14752 1.00000
  O47 O 0.77938 0.28871 0.72585 1.00000
  O48 O 0.60783 0.47420 0.71231 1.00000

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