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Pa2H7Pd

Alexandria ALEX

Alex-ID: agm006204635 · 空间群: P1 (#1)

基础信息

化学式
Pa2H7Pd
Alex-ID
agm006204635
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
96.67
ų
晶胞参数 a
4.3254
Å
晶胞参数 b
4.2920
Å
晶胞参数 c
6.5984
Å
α 角
109.77
°
β 角
70.18
°
γ 角
121.06
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2H7Pd
H
7.00 · 70.0%
Pa
2.00 · 20.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1376
eV/atom
形成能
-0.2909
eV/atom
校正后总能量
-49.7775
eV
原始总能量
-49.7775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
6.1546
总磁矩
-0.0026
μB

其他信息

原型 ID

AB2C7_1568_spg1

分解产物

PaPd5 PaH4 PaPd3

计算时间

2023-12-01 03:37:33

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: agm006204635).

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 agm006204635
data_agm006204635
_cell_length_a     4.32541
_cell_length_b     4.29195
_cell_length_c     6.59839
_cell_angle_alpha  109.77081
_cell_angle_beta   70.18054
_cell_angle_gamma  121.06261
_cell_volume       96.66642
_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
  H1 H 0.05717 0.71786 0.16458 1.00000
  H2 H 0.79097 0.92989 0.92360 1.00000
  H3 H 0.32835 0.46502 0.93054 1.00000
  H4 H 0.06535 0.18789 0.15252 1.00000
  H5 H 0.72303 0.25219 0.55001 1.00000
  H6 H 0.53322 0.19257 0.15996 1.00000
  H7 H 0.77607 0.47026 0.93814 1.00000
  Pa1 Pa 0.32625 0.92322 0.84929 1.00000
  Pa2 Pa 0.52607 0.73212 0.23910 1.00000
  Pd1 Pd 0.10591 0.18635 0.56044 1.00000
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