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RbHfCl5

Alexandria ALEX

Alex-ID: agm005755025 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
RbHfCl5
Alex-ID
agm005755025
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
491.63
ų
晶胞参数 a
7.4880
Å
晶胞参数 b
7.4880
Å
晶胞参数 c
10.0172
Å
α 角
71.77
°
β 角
71.77
°
γ 角
71.57
°

组成

元素组成（原子分数）
组成信息
化学式
RbHfCl5
Rb
2.00 · 14.3%
Hf
2.00 · 14.3%
Cl
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0534
eV/atom
形成能
-2.3057
eV/atom
校正后总能量
-66.6609
eV
原始总能量
-66.6609
eV

电子结构

间接带隙
3.5367
eV
直接带隙
3.5367
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_421_spg15

分解产物

Rb2HfCl6 HfCl4

计算时间

2023-07-13 23:58:33.845025

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: agm005755025).

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 agm005755025
data_agm005755025
_cell_length_a     7.48800
_cell_length_b     7.48800
_cell_length_c     10.01723
_cell_angle_alpha  71.76832
_cell_angle_beta   71.76832
_cell_angle_gamma  71.56525
_cell_volume       491.62516
_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 0.53822 0.46178 0.75000 1.00000
  Rb2 Rb 0.46178 0.53822 0.25000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.29485 0.10780 0.88877 1.00000
  Cl2 Cl 0.33170 0.81621 0.50528 1.00000
  Cl3 Cl 0.10780 0.29485 0.38877 1.00000
  Cl4 Cl 0.93475 0.06525 0.75000 1.00000
  Cl5 Cl 0.18379 0.66830 0.99472 1.00000
  Cl6 Cl 0.81621 0.33170 0.00528 1.00000
  Cl7 Cl 0.06525 0.93475 0.25000 1.00000
  Cl8 Cl 0.89220 0.70515 0.61123 1.00000
  Cl9 Cl 0.66830 0.18379 0.49472 1.00000
  Cl10 Cl 0.70515 0.89220 0.11123 1.00000
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