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AcH5Ru

Alexandria ALEX

Alex-ID: agm005779353 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
AcH5Ru
Alex-ID
agm005779353
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
143.14
ų
晶胞参数 a
4.8208
Å
晶胞参数 b
4.8208
Å
晶胞参数 c
7.5401
Å
α 角
67.08
°
β 角
67.08
°
γ 角
67.63
°

组成

元素组成（原子分数）
组成信息
化学式
AcH5Ru
Ac
2.00 · 14.3%
H
10.00 · 71.4%
Ru
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0633
eV/atom
形成能
-0.4579
eV/atom
校正后总能量
-65.5771
eV
原始总能量
-65.5771
eV

电子结构

间接带隙
0.1714
eV
直接带隙
0.3152
eV
费米能级态密度
1.2432
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_612_spg71

分解产物

AcH5Ru

计算时间

2023-07-10 00:54:31.358334

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: agm005779353).

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 agm005779353
data_agm005779353
_cell_length_a     4.82077
_cell_length_b     4.82077
_cell_length_c     7.54013
_cell_angle_alpha  67.07959
_cell_angle_beta   67.07959
_cell_angle_gamma  67.63121
_cell_volume       143.13988
_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
  Ac1 Ac 0.49998 0.50002 0.75000 1.00000
  Ac2 Ac 0.50002 0.49998 0.25000 1.00000
  H1 H 0.39663 0.93077 0.91855 1.00000
  H2 H 0.39659 0.93111 0.41833 1.00000
  H3 H 0.93077 0.39663 0.41855 1.00000
  H4 H 0.99995 0.00005 0.75000 1.00000
  H5 H 0.06889 0.60341 0.08167 1.00000
  H6 H 0.93111 0.39659 0.91833 1.00000
  H7 H 0.00005 0.99995 0.25000 1.00000
  H8 H 0.06923 0.60337 0.58145 1.00000
  H9 H 0.60341 0.06889 0.58167 1.00000
  H10 H 0.60337 0.06923 0.08145 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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