Rb2Hf2SnTe6

Alexandria ALEX

Alex-ID: agm031800575 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2Hf2SnTe6

Alex-ID

agm031800575

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

423.25

Å³

晶胞参数 a

7.5181

晶胞参数 b

7.5181

晶胞参数 c

8.9910

α 角

82.60

β 角

82.60

γ 角

120.42

组成

元素组成（原子分数）

组成信息

化学式

Rb2Hf2SnTe6

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8353

eV/atom

校正后总能量

-53.8837

原始总能量

-53.8837

电子结构

间接带隙

1.0472

直接带隙

1.2269

费米能级态密度

-0.0198

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Rb2Hf2SnTe6

计算时间

2024-11-02 21:03:46.266449

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: agm031800575).

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 agm031800575
data_agm031800575
_cell_length_a     7.51811
_cell_length_b     7.51811
_cell_length_c     8.99102
_cell_angle_alpha  82.59778
_cell_angle_beta   82.59778
_cell_angle_gamma  120.41771
_cell_volume       423.25111
_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 0.15828 0.84172 0.50000 1.00000
  Rb2 Rb 0.84172 0.15828 0.50000 1.00000
  Hf1 Hf 0.66705 0.33295 0.00000 1.00000
  Hf2 Hf 0.33295 0.66705 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.69665 0.69665 0.80880 1.00000
  Te2 Te 0.41676 0.05918 0.81010 1.00000
  Te3 Te 0.30335 0.30335 0.19120 1.00000
  Te4 Te 0.05918 0.41676 0.81010 1.00000
  Te5 Te 0.58324 0.94082 0.18990 1.00000
  Te6 Te 0.94082 0.58324 0.18990 1.00000

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