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PaH7Pd

Alexandria ALEX

Alex-ID: agm098060964 · 空间群: P2_1 (#4)

基础信息

化学式
PaH7Pd
Alex-ID
agm098060964
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
136.74
ų
晶胞参数 a
4.1255
Å
晶胞参数 b
5.5421
Å
晶胞参数 c
6.0518
Å
α 角
98.80
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaH7Pd
Pa
2.00 · 11.1%
H
14.00 · 77.8%
Pd
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1016
eV/atom
形成能
-0.1665
eV/atom
校正后总能量
-77.7368
eV
原始总能量
-77.7368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0887
eV
费米能级态密度
2.7881
总磁矩
0.0000
μB

其他信息

原型 ID

ABC7_311_spg4

分解产物

PaPd5 H4Pd PaH4

计算时间

2025-04-28 18:15:24

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: agm098060964).

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 agm098060964
data_agm098060964
_cell_length_a     4.12547
_cell_length_b     5.54213
_cell_length_c     6.05183
_cell_angle_alpha  98.80161
_cell_angle_beta   90.00023
_cell_angle_gamma  90.00047
_cell_volume       136.73879
_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
  Pa1 Pa 0.38625 0.16698 0.02890 1.00000
  Pa2 Pa 0.88627 0.83302 0.47110 1.00000
  H1 H 0.19283 0.47264 0.77894 1.00000
  H2 H 0.69283 0.52737 0.72106 1.00000
  H3 H 0.26717 0.50833 0.36390 1.00000
  H4 H 0.76719 0.49167 0.13610 1.00000
  H5 H 0.16249 0.84180 0.79604 1.00000
  H6 H 0.66248 0.15821 0.70396 1.00000
  H7 H 0.19873 0.81118 0.16028 1.00000
  H8 H 0.69871 0.18880 0.33972 1.00000
  H9 H 0.61821 0.89079 0.79388 1.00000
  H10 H 0.11819 0.10922 0.70612 1.00000
  H11 H 0.64959 0.88180 0.15251 1.00000
  H12 H 0.14959 0.11820 0.34749 1.00000
  H13 H 0.88211 0.15647 0.01863 1.00000
  H14 H 0.38211 0.84353 0.48138 1.00000
  Pd1 Pd 0.92994 0.66657 0.95108 1.00000
  Pd2 Pd 0.42993 0.33343 0.54892 1.00000
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