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Fe2H6Ru

Alexandria ALEX

Alex-ID: agm006609502 · 空间群: C2/m (#12)

基础信息

化学式
Fe2H6Ru
Alex-ID
agm006609502
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
61.98
ų
晶胞参数 a
4.6438
Å
晶胞参数 b
4.6438
Å
晶胞参数 c
7.1175
Å
α 角
44.95
°
β 角
44.95
°
γ 角
37.42
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2H6Ru
Fe
2.00 · 22.2%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1009
eV/atom
形成能
0.0650
eV/atom
校正后总能量
-45.0551
eV
原始总能量
-45.0551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
2.0499
总磁矩
4.9743
μB

其他信息

原型 ID

AB2C6_13_spg12

分解产物

H8Ru3 FeH H2

计算时间

2024-02-28 10:25:17.424191

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: agm006609502).

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 agm006609502
data_agm006609502
_cell_length_a     4.64381
_cell_length_b     4.64381
_cell_length_c     7.11754
_cell_angle_alpha  44.94546
_cell_angle_beta   44.94546
_cell_angle_gamma  37.41918
_cell_volume       61.97790
_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
  Fe1 Fe 0.07503 0.07503 0.59509 1.00000
  Fe2 Fe 0.92497 0.92497 0.40491 1.00000
  H1 H 0.62790 0.62790 0.64816 1.00000
  H2 H 0.37210 0.37210 0.35184 1.00000
  H3 H 0.19142 0.19142 0.26475 1.00000
  H4 H 0.90200 0.90200 0.96209 1.00000
  H5 H 0.80858 0.80858 0.73525 1.00000
  H6 H 0.09800 0.09800 0.03791 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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