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Pa(H3Ru)2

Alexandria ALEX

Alex-ID: agm005693907 · 空间群: C2/m (#12)

基础信息

化学式
Pa(H3Ru)2
Alex-ID
agm005693907
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
160.83
ų
晶胞参数 a
5.6531
Å
晶胞参数 b
6.6325
Å
晶胞参数 c
6.6325
Å
α 角
63.11
°
β 角
54.07
°
γ 角
54.07
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(H3Ru)2
Pa
2.00 · 11.1%
H
12.00 · 66.7%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0731
eV/atom
形成能
-0.2313
eV/atom
校正后总能量
-99.1416
eV
原始总能量
-99.1416
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
7.0059
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2582_spg12

分解产物

PaH6Ru Ru

计算时间

2023-07-07 09:39:33.722531

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: agm005693907).

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 agm005693907
data_agm005693907
_cell_length_a     5.65310
_cell_length_b     6.63248
_cell_length_c     6.63248
_cell_angle_alpha  63.10898
_cell_angle_beta   54.07106
_cell_angle_gamma  54.07105
_cell_volume       160.82889
_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 0.25000 0.24999 0.75001 1.00000
  Pa2 Pa 0.75000 0.75001 0.24999 1.00000
  H1 H 0.68861 0.56062 0.67605 1.00000
  H2 H 0.81139 0.32395 0.43938 1.00000
  H3 H 0.31139 0.43938 0.32395 1.00000
  H4 H 0.18861 0.67605 0.56062 1.00000
  H5 H 0.80654 0.94346 0.44350 1.00000
  H6 H 0.69346 0.55650 0.05654 1.00000
  H7 H 0.19346 0.05654 0.55650 1.00000
  H8 H 0.30654 0.44350 0.94346 1.00000
  H9 H 0.31145 0.82391 0.93935 1.00000
  H10 H 0.18855 0.06065 0.17609 1.00000
  H11 H 0.68855 0.17609 0.06065 1.00000
  H12 H 0.81145 0.93935 0.82391 1.00000
  Ru1 Ru 0.25002 0.75001 0.75002 1.00000
  Ru2 Ru 0.24998 0.24998 0.24999 1.00000
  Ru3 Ru 0.74998 0.24999 0.24998 1.00000
  Ru4 Ru 0.75002 0.75002 0.75001 1.00000
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