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Rb(FeH3)2

Alexandria ALEX

Alex-ID: agm097526014 · 空间群: Cmmm (#65)

基础信息

化学式
Rb(FeH3)2
Alex-ID
agm097526014
元素数
3
位点数
9
空间群
Cmmm (#65)
晶系
orthorhombic
体积
84.33
ų
晶胞参数 a
3.6084
Å
晶胞参数 b
3.2238
Å
晶胞参数 c
7.4701
Å
α 角
89.95
°
β 角
103.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(FeH3)2
Rb
1.00 · 11.1%
Fe
2.00 · 22.2%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1371
eV/atom
形成能
0.0048
eV/atom
校正后总能量
-37.2885
eV
原始总能量
-37.2885
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
1.1411
总磁矩
4.0211
μB

其他信息

原型 ID

AB2C6_891_spg12

分解产物

RbH7 FeH Rb3FeH7

计算时间

2025-04-06 23:37:53

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: agm097526014).

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 agm097526014
data_agm097526014
_cell_length_a     3.60843
_cell_length_b     3.22376
_cell_length_c     7.47014
_cell_angle_alpha  89.95258
_cell_angle_beta   103.97239
_cell_angle_gamma  90.00003
_cell_volume       84.32707
_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
  Rb1 Rb 0.27771 0.61112 0.36112 1.00000
  Fe1 Fe 0.58110 0.11165 0.96759 1.00000
  Fe2 Fe 0.97456 0.11056 0.75458 1.00000
  H1 H 0.09161 0.11150 0.98855 1.00000
  H2 H 0.86486 0.11074 0.53626 1.00000
  H3 H 0.61361 0.61169 0.03356 1.00000
  H4 H 0.94189 0.61057 0.68869 1.00000
  H5 H 0.69061 0.11149 0.18598 1.00000
  H6 H 0.46404 0.11068 0.73368 1.00000
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