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K2BPdO4

Alexandria ALEX

Alex-ID: agm004767904 · 空间群: Fddd (#70)

基础信息

化学式
K2BPdO4
Alex-ID
agm004767904
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
281.71
ų
晶胞参数 a
5.1877
Å
晶胞参数 b
6.2171
Å
晶胞参数 c
9.9548
Å
α 角
83.76
°
β 角
74.90
°
γ 角
65.34
°

组成

元素组成(原子分数)
组成信息
化学式
K2BPdO4
K
4.00 · 25.0%
B
2.00 · 12.5%
Pd
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2471
eV/atom
形成能
-1.6962
eV/atom
校正后总能量
-94.9544
eV
原始总能量
-89.3361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.7494
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_378_spg70

分解产物

K4(PdO2)3 KPd2O3 K3Pd3O8 KBO2

计算时间

2022-07-17 22:20:54.770581

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: agm004767904).

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 agm004767904
data_agm004767904
_cell_length_a     5.18773
_cell_length_b     6.21705
_cell_length_c     9.95475
_cell_angle_alpha  83.75890
_cell_angle_beta   74.89639
_cell_angle_gamma  65.34095
_cell_volume       281.70606
_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 0.17831 1.00000 0.64337 1.00000
  K2 K 0.82169 0.00000 0.35663 1.00000
  K3 K 0.57169 0.50000 0.85663 1.00000
  K4 K 0.92831 0.50000 0.14337 1.00000
  B1 B 0.25000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.36427 0.83694 0.07271 1.00000
  O2 O 0.27392 0.16306 0.92729 1.00000
  O3 O 0.79879 0.83694 0.92729 1.00000
  O4 O 0.56302 0.16306 0.07271 1.00000
  O5 O 0.38573 0.66306 0.42729 1.00000
  O6 O 0.47608 0.33694 0.57271 1.00000
  O7 O 0.95121 0.66306 0.57271 1.00000
  O8 O 0.18698 0.33694 0.42729 1.00000
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