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Cs2Rb2FeH6

Alexandria ALEX

Alex-ID: agm006554591 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Rb2FeH6
Alex-ID
agm006554591
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
345.86
ų
晶胞参数 a
9.1077
Å
晶胞参数 b
9.1077
Å
晶胞参数 c
6.3071
Å
α 角
88.38
°
β 角
88.38
°
γ 角
138.46
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Rb2FeH6
Cs
2.00 · 18.2%
Rb
2.00 · 18.2%
Fe
1.00 · 9.1%
H
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1178
eV/atom
形成能
-0.0975
eV/atom
校正后总能量
-32.6214
eV
原始总能量
-32.6214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
11.9737
总磁矩
0.7301
μB

其他信息

原型 ID

AB2C2D6_592_spg12

分解产物

Rb3FeH7 CsH RbH Fe

计算时间

2024-02-28 11:24:19.213674

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: agm006554591).

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 agm006554591
data_agm006554591
_cell_length_a     9.10773
_cell_length_b     9.10773
_cell_length_c     6.30710
_cell_angle_alpha  88.38172
_cell_angle_beta   88.38172
_cell_angle_gamma  138.45722
_cell_volume       345.85918
_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
  Cs1 Cs 0.62311 0.37689 0.50000 1.00000
  Cs2 Cs 0.37689 0.62311 0.50000 1.00000
  Rb1 Rb 0.11164 0.88836 0.00000 1.00000
  Rb2 Rb 0.88836 0.11164 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.82608 0.82608 0.32539 1.00000
  H2 H 0.19681 0.06640 0.36569 1.00000
  H3 H 0.17392 0.17392 0.67461 1.00000
  H4 H 0.06640 0.19681 0.36569 1.00000
  H5 H 0.80319 0.93360 0.63431 1.00000
  H6 H 0.93360 0.80319 0.63431 1.00000
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