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KH2Pd

Alexandria ALEX

Alex-ID: agm074819366 · 空间群: Amm2 (#38)

基础信息

化学式
KH2Pd
Alex-ID
agm074819366
元素数
3
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
220.81
ų
晶胞参数 a
5.4936
Å
晶胞参数 b
5.7407
Å
晶胞参数 c
8.1912
Å
α 角
89.75
°
β 角
90.39
°
γ 角
121.26
°

组成

元素组成(原子分数)
组成信息
化学式
KH2Pd
K
3.00 · 25.0%
H
6.00 · 50.0%
Pd
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-0.3148
eV/atom
校正后总能量
-42.1010
eV
原始总能量
-42.1010
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
2.1135
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_15339_spg38

分解产物

KH2Pd

计算时间

2025-03-25 07:30:00

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: agm074819366).

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 agm074819366
data_agm074819366
_cell_length_a     5.49355
_cell_length_b     5.74070
_cell_length_c     8.19117
_cell_angle_alpha  89.75261
_cell_angle_beta   90.38538
_cell_angle_gamma  121.26384
_cell_volume       220.80641
_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 0.67328 0.29398 0.08160 1.00000
  K2 K 0.36226 0.64018 0.79414 1.00000
  K3 K 0.66822 0.29383 0.50772 1.00000
  H1 H 0.08129 0.80556 0.12293 1.00000
  H2 H 0.94556 0.12693 0.79015 1.00000
  H3 H 0.07858 0.19046 0.45864 1.00000
  H4 H 0.94192 0.73465 0.79114 1.00000
  H5 H 0.08547 0.19298 0.12156 1.00000
  H6 H 0.07694 0.80354 0.45995 1.00000
  Pd1 Pd 0.06369 0.98983 0.29081 1.00000
  Pd2 Pd 0.01296 0.96457 0.95694 1.00000
  Pd3 Pd 0.00981 0.96348 0.62442 1.00000
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