Rb2HfHCl6

Alexandria ALEX

Alex-ID: agm004482726 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Rb2HfHCl6

Alex-ID

agm004482726

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

277.91

Å³

晶胞参数 a

7.8179

晶胞参数 b

7.8179

晶胞参数 c

7.1578

α 角

56.90

β 角

56.90

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb2HfHCl6

1.00 · 10.0%

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.2720

eV/atom

形成能

-1.8764

eV/atom

校正后总能量

-41.4153

原始总能量

-41.4153

电子结构

间接带隙

1.2583

直接带隙

1.3669

费米能级态密度

0.0000

总磁矩

1.0000

μB

其他信息

原型 ID

ABC2D6_379_spg139

分解产物

Rb2HfCl6 H2

计算时间

2017-08-31 04:45:20

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: agm004482726).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004482726
data_agm004482726
_cell_length_a     7.81793
_cell_length_b     7.81793
_cell_length_c     7.15783
_cell_angle_alpha  56.89944
_cell_angle_beta   56.89944
_cell_angle_gamma  90.00000
_cell_volume       277.90835
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.26339 0.26339 0.47323 1.00000
  Cl2 Cl 0.73661 0.73661 0.52677 1.00000
  Cl3 Cl 0.22432 0.22432 0.00000 1.00000
  Cl4 Cl 0.77568 0.77568 0.00000 1.00000
  Cl5 Cl 0.77568 0.22432 0.00000 1.00000
  Cl6 Cl 0.22432 0.77568 0.00000 1.00000

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