K4Pd3Cl10

Alexandria ALEX

Alex-ID: agm008293233 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

K4Pd3Cl10

Alex-ID

agm008293233

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

1,865.72

Å³

晶胞参数 a

13.4821

晶胞参数 b

13.4821

晶胞参数 c

13.4821

α 角

106.14

β 角

106.14

γ 角

116.37

组成

元素组成（原子分数）

组成信息

化学式

K4Pd3Cl10

16.00 · 23.5%

12.00 · 17.6%

40.00 · 58.8%

能量与稳定性

凸包上方能量

0.0273

eV/atom

形成能

-1.5360

eV/atom

校正后总能量

-234.5477

原始总能量

-234.5477

电子结构

间接带隙

1.0761

直接带隙

1.0824

费米能级态密度

-0.0957

总磁矩

0.0004

μB

其他信息

原型 ID

A3B4C10_15_spg122

分解产物

K2PdCl4 PdCl2

计算时间

2025-03-11 02:31:13

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: agm008293233).

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 agm008293233
data_agm008293233
_cell_length_a     13.48208
_cell_length_b     13.48208
_cell_length_c     13.48208
_cell_angle_alpha  106.13631
_cell_angle_beta   106.13631
_cell_angle_gamma  116.36916
_cell_volume       1865.71945
_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 0.62500 0.12988 0.00488 1.00000
  K2 K 0.87012 0.87500 0.49512 1.00000
  K3 K 0.35908 0.35908 0.00000 1.00000
  K4 K 0.89092 0.39092 0.50000 1.00000
  K5 K 0.34494 0.65112 0.79085 1.00000
  K6 K 0.80409 0.61027 0.70915 1.00000
  K7 K 0.34888 0.13973 0.69382 1.00000
  K8 K 0.12500 0.62012 0.99512 1.00000
  K9 K 0.60908 0.10908 0.50000 1.00000
  K10 K 0.90506 0.19591 0.80618 1.00000
  K11 K 0.86027 0.55409 0.20915 1.00000
  K12 K 0.90112 0.09494 0.29085 1.00000
  K13 K 0.44591 0.65506 0.30618 1.00000
  K14 K 0.37988 0.37500 0.50488 1.00000
  K15 K 0.38973 0.09888 0.19382 1.00000
  K16 K 0.64092 0.64092 0.00000 1.00000
  Pd1 Pd 0.52930 0.87500 0.15430 1.00000
  Pd2 Pd 0.62500 0.47070 0.34570 1.00000
  Pd3 Pd 0.12116 0.74666 0.59329 1.00000
  Pd4 Pd 0.77787 0.90337 0.90671 1.00000
  Pd5 Pd 0.12500 0.27930 0.65430 1.00000
  Pd6 Pd 0.25334 0.84663 0.37450 1.00000
  Pd7 Pd 0.12884 0.22213 0.12550 1.00000
  Pd8 Pd 0.09663 0.00334 0.87450 1.00000
  Pd9 Pd 0.72070 0.37500 0.84570 1.00000
  Pd10 Pd 0.15337 0.52787 0.40671 1.00000
  Pd11 Pd 0.99666 0.87116 0.09329 1.00000
  Pd12 Pd 0.47213 0.87884 0.62550 1.00000
  Cl1 Cl 0.12500 0.13495 0.50995 1.00000
  Cl2 Cl 0.15941 0.37329 0.06317 1.00000
  Cl3 Cl 0.62329 0.90941 0.56317 1.00000
  Cl4 Cl 0.57694 0.37500 0.70194 1.00000
  Cl5 Cl 0.13875 0.84990 0.47856 1.00000
  Cl6 Cl 0.91019 0.12134 0.02144 1.00000
  Cl7 Cl 0.63492 0.58505 0.24127 1.00000
  Cl8 Cl 0.12500 0.42306 0.79806 1.00000
  Cl9 Cl 0.90578 0.64217 0.49016 1.00000
  Cl10 Cl 0.60635 0.36508 0.95013 1.00000
  Cl11 Cl 0.15010 0.62866 0.28885 1.00000
  Cl12 Cl 0.64365 0.09378 0.25873 1.00000
  Cl13 Cl 0.86505 0.37500 0.99005 1.00000
  Cl14 Cl 0.09059 0.65376 0.71388 1.00000
  Cl15 Cl 0.09799 0.10783 0.76361 1.00000
  Cl16 Cl 0.34422 0.33439 0.23639 1.00000
  Cl17 Cl 0.09990 0.88875 0.97856 1.00000
  Cl18 Cl 0.34624 0.06012 0.43683 1.00000
  Cl19 Cl 0.62500 0.61505 0.49005 1.00000
  Cl20 Cl 0.34378 0.39365 0.75873 1.00000
  Cl21 Cl 0.62671 0.68988 0.78612 1.00000
  Cl22 Cl 0.61508 0.35635 0.45013 1.00000
  Cl23 Cl 0.11125 0.08981 0.21115 1.00000
  Cl24 Cl 0.15201 0.41561 0.50984 1.00000
  Cl25 Cl 0.41495 0.65622 0.04987 1.00000
  Cl26 Cl 0.58439 0.09422 0.73639 1.00000
  Cl27 Cl 0.83505 0.38492 0.74127 1.00000
  Cl28 Cl 0.67306 0.87500 0.29806 1.00000
  Cl29 Cl 0.90622 0.16495 0.54987 1.00000
  Cl30 Cl 0.89217 0.65578 0.99016 1.00000
  Cl31 Cl 0.90376 0.84059 0.21388 1.00000
  Cl32 Cl 0.35783 0.84799 0.26361 1.00000
  Cl33 Cl 0.33981 0.86125 0.71115 1.00000
  Cl34 Cl 0.37134 0.66019 0.52144 1.00000
  Cl35 Cl 0.62500 0.32694 0.20194 1.00000
  Cl36 Cl 0.93988 0.37671 0.28612 1.00000
  Cl37 Cl 0.38495 0.87500 0.00995 1.00000
  Cl38 Cl 0.66561 0.90201 0.00984 1.00000
  Cl39 Cl 0.31012 0.09624 0.93683 1.00000
  Cl40 Cl 0.87866 0.90010 0.78885 1.00000

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