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PaHRu2

Alexandria ALEX

Alex-ID: agm005806486 · 空间群: C2/c (#15)

基础信息

化学式
PaHRu2
Alex-ID
agm005806486
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
113.87
ų
晶胞参数 a
5.0155
Å
晶胞参数 b
5.0400
Å
晶胞参数 c
5.2193
Å
α 角
98.89
°
β 角
118.74
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
PaHRu2
Pa
2.00 · 25.0%
H
2.00 · 25.0%
Ru
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2021
eV/atom
形成能
-0.2363
eV/atom
校正后总能量
-64.4706
eV
原始总能量
-64.4706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
5.0129
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8915_spg15

分解产物

PaH3Ru Pa3H2Ru9 PaRu

计算时间

2023-07-10 04:22:59.232922

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: agm005806486).

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 agm005806486
data_agm005806486
_cell_length_a     5.01550
_cell_length_b     5.03995
_cell_length_c     5.21926
_cell_angle_alpha  98.89277
_cell_angle_beta   118.73734
_cell_angle_gamma  89.99096
_cell_volume       113.87188
_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 0.86302 0.12125 0.95361 1.00000
  Pa2 Pa 0.36304 0.62125 0.95361 1.00000
  H1 H 0.37335 0.87119 0.45354 1.00000
  H2 H 0.35278 0.37122 0.45385 1.00000
  Ru1 Ru 0.19677 0.16094 0.64365 1.00000
  Ru2 Ru 0.00663 0.58161 0.26343 1.00000
  Ru3 Ru 0.71940 0.66093 0.64368 1.00000
  Ru4 Ru 0.52910 0.08160 0.26341 1.00000
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