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KHPdF6

Alexandria ALEX

Alex-ID: agm007668950 · 空间群: P1 (#1)

基础信息

化学式
KHPdF6
Alex-ID
agm007668950
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
138.35
ų
晶胞参数 a
5.3706
Å
晶胞参数 b
5.3080
Å
晶胞参数 c
5.5268
Å
α 角
84.93
°
β 角
80.36
°
γ 角
62.97
°

组成

元素组成(原子分数)
组成信息
化学式
KHPdF6
K
1.00 · 11.1%
H
1.00 · 11.1%
Pd
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0216
eV/atom
形成能
-2.0312
eV/atom
校正后总能量
-36.3389
eV
原始总能量
-36.3389
eV

电子结构

间接带隙
1.1343
eV
直接带隙
1.1343
eV
费米能级态密度
-0.0195
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_165_spg1

分解产物

KPdF5 HF

计算时间

2024-04-22 10:47:58.741059

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: agm007668950).

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 agm007668950
data_agm007668950
_cell_length_a     5.37060
_cell_length_b     5.30802
_cell_length_c     5.52681
_cell_angle_alpha  84.92559
_cell_angle_beta   80.36250
_cell_angle_gamma  62.96963
_cell_volume       138.34960
_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 0.97362 0.92582 0.04082 1.00000
  H1 H 0.80944 0.39175 0.50049 1.00000
  Pd1 Pd 0.31760 0.38072 0.49513 1.00000
  F1 F 0.63477 0.37749 0.63879 1.00000
  F2 F 0.54018 0.98593 0.41099 1.00000
  F3 F 0.99728 0.39051 0.35436 1.00000
  F4 F 0.47239 0.47344 0.17531 1.00000
  F5 F 0.09330 0.78073 0.56790 1.00000
  F6 F 0.16159 0.29366 0.81631 1.00000
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