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CeH5Ru

Alexandria ALEX

Alex-ID: agm006649596 · 空间群: C2/c (#15)

基础信息

化学式
CeH5Ru
Alex-ID
agm006649596
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
133.78
ų
晶胞参数 a
4.7601
Å
晶胞参数 b
4.7601
Å
晶胞参数 c
6.8132
Å
α 角
88.36
°
β 角
88.36
°
γ 角
119.77
°

组成

元素组成(原子分数)
组成信息
化学式
CeH5Ru
Ce
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
0.0434
eV/atom
形成能
-0.4567
eV/atom
校正后总能量
-69.2103
eV
原始总能量
-69.2103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0298
eV
费米能级态密度
12.6782
总磁矩
1.3532
μB

其他信息

原型 ID

ABC5_616_spg15

分解产物

CeH5Ru

计算时间

2024-03-05 13:00:52.395176

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: agm006649596).

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 agm006649596
data_agm006649596
_cell_length_a     4.76008
_cell_length_b     4.76008
_cell_length_c     6.81318
_cell_angle_alpha  88.36069
_cell_angle_beta   88.36069
_cell_angle_gamma  119.77445
_cell_volume       133.77768
_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
  Ce1 Ce 0.33598 0.66402 0.75000 1.00000
  Ce2 Ce 0.66402 0.33598 0.25000 1.00000
  H1 H 0.72514 0.60226 0.54749 1.00000
  H2 H 0.14271 0.74516 0.06006 1.00000
  H3 H 0.60226 0.72514 0.04749 1.00000
  H4 H 0.03878 0.96122 0.75000 1.00000
  H5 H 0.25484 0.85729 0.43994 1.00000
  H6 H 0.74516 0.14271 0.56006 1.00000
  H7 H 0.96122 0.03878 0.25000 1.00000
  H8 H 0.39774 0.27486 0.95251 1.00000
  H9 H 0.85729 0.25484 0.93994 1.00000
  H10 H 0.27486 0.39774 0.45251 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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