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Rb2Hf(ClF2)2

Alexandria ALEX

Alex-ID: agm004565699 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Hf(ClF2)2
Alex-ID
agm004565699
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
213.04
ų
晶胞参数 a
5.3527
Å
晶胞参数 b
7.0626
Å
晶胞参数 c
7.0626
Å
α 角
53.12
°
β 角
93.61
°
γ 角
93.61
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Hf(ClF2)2
Rb
2.00 · 22.2%
Hf
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-3.3087
eV/atom
校正后总能量
-49.8572
eV
原始总能量
-49.8572
eV

电子结构

间接带隙
5.7848
eV
直接带隙
5.8326
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_261_spg12

分解产物

RbHfF5 Rb2HfCl6 RbCl

计算时间

2022-06-19 13:50:22.278030

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: agm004565699).

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 agm004565699
data_agm004565699
_cell_length_a     5.35268
_cell_length_b     7.06261
_cell_length_c     7.06261
_cell_angle_alpha  53.12124
_cell_angle_beta   93.61082
_cell_angle_gamma  93.61082
_cell_volume       213.04085
_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 0.13908 0.63973 0.63973 1.00000
  Rb2 Rb 0.86092 0.36027 0.36027 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.34005 0.18266 0.18266 1.00000
  Cl2 Cl 0.65995 0.81734 0.81734 1.00000
  F1 F 0.25859 0.72595 0.18332 1.00000
  F2 F 0.74141 0.81668 0.27405 1.00000
  F3 F 0.74141 0.27405 0.81668 1.00000
  F4 F 0.25859 0.18332 0.72595 1.00000
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