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Rb2HfSnTe4

Alexandria ALEX

Alex-ID: agm004769080 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Rb2HfSnTe4
Alex-ID
agm004769080
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
745.09
ų
晶胞参数 a
7.7351
Å
晶胞参数 b
8.5186
Å
晶胞参数 c
13.2674
Å
α 角
82.39
°
β 角
73.05
°
γ 角
63.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2HfSnTe4
Rb
4.00 · 25.0%
Hf
2.00 · 12.5%
Sn
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0630
eV/atom
形成能
-0.7577
eV/atom
校正后总能量
-69.0389
eV
原始总能量
-69.0389
eV

电子结构

间接带隙
1.8356
eV
直接带隙
1.9511
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_489_spg70

分解产物

Rb2Hf2SnTe6 Rb4HfTe4 SnTe

计算时间

2022-07-19 12:36:23.334884

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: agm004769080).

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 agm004769080
data_agm004769080
_cell_length_a     7.73507
_cell_length_b     8.51861
_cell_length_c     13.26735
_cell_angle_alpha  82.39473
_cell_angle_beta   73.05176
_cell_angle_gamma  62.99872
_cell_volume       745.09083
_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 0.18303 0.00000 0.63395 1.00000
  Rb2 Rb 0.81697 0.00000 0.36605 1.00000
  Rb3 Rb 0.56697 0.50000 0.86605 1.00000
  Rb4 Rb 0.93303 0.50000 0.13395 1.00000
  Hf1 Hf 0.75000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.25887 0.79439 0.11822 1.00000
  Te2 Te 0.17147 0.20561 0.88178 1.00000
  Te3 Te 0.94674 0.79439 0.88178 1.00000
  Te4 Te 0.62291 0.20561 0.11822 1.00000
  Te5 Te 0.49113 0.70561 0.38178 1.00000
  Te6 Te 0.57853 0.29439 0.61822 1.00000
  Te7 Te 0.80326 0.70561 0.61822 1.00000
  Te8 Te 0.12709 0.29439 0.38178 1.00000
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