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KNa4Pd

Alexandria ALEX

Alex-ID: agm003757397 · 空间群: Immm (#71)

基础信息

化学式
KNa4Pd
Alex-ID
agm003757397
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
445.04
ų
晶胞参数 a
6.0945
Å
晶胞参数 b
8.0271
Å
晶胞参数 c
10.4201
Å
α 角
112.65
°
β 角
107.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KNa4Pd
K
2.00 · 16.7%
Na
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0256
eV/atom
形成能
-0.0257
eV/atom
校正后总能量
-23.4504
eV
原始总能量
-23.4504
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
6.5749
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1120_spg12

分解产物

KNa2 Na2Pd

计算时间

2022-04-18 17:08:37.985482

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: agm003757397).

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 agm003757397
data_agm003757397
_cell_length_a     6.09450
_cell_length_b     8.02715
_cell_length_c     10.42014
_cell_angle_alpha  112.65457
_cell_angle_beta   107.40281
_cell_angle_gamma  90.00000
_cell_volume       445.04460
_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 0.78767 0.78832 0.57664 1.00000
  K2 K 0.21233 0.21168 0.42336 1.00000
  Na1 Na 0.13713 0.63522 0.27044 1.00000
  Na2 Na 0.40373 0.15985 0.81093 1.00000
  Na3 Na 1.00000 0.20437 1.00000 1.00000
  Na4 Na 0.59627 0.34891 0.18907 1.00000
  Na5 Na 0.86287 0.36478 0.72956 1.00000
  Na6 Na 0.59627 0.84015 0.18907 1.00000
  Na7 Na 0.00000 0.79563 0.00000 1.00000
  Na8 Na 0.40373 0.65109 0.81093 1.00000
  Pd1 Pd 0.26991 0.50000 0.99999 1.00000
  Pd2 Pd 0.73009 0.50000 0.00001 1.00000
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