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Rb2ZnSnTe4

Alexandria ALEX

Alex-ID: agm002246735 · 空间群: I-42m (#121)

基础信息

化学式
Rb2ZnSnTe4
Alex-ID
agm002246735
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
296.21
ų
晶胞参数 a
7.3409
Å
晶胞参数 b
7.3409
Å
晶胞参数 c
7.3406
Å
α 角
104.35
°
β 角
104.35
°
γ 角
120.30
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2ZnSnTe4
Zn
1.00 · 12.5%
Te
4.00 · 50.0%
Sn
1.00 · 12.5%
Rb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-0.6318
eV/atom
校正后总能量
-24.8371
eV
原始总能量
-24.8371
eV

电子结构

间接带隙
0.9506
eV
直接带隙
1.2760
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_11_spg121

分解产物

Rb2SnTe3 ZnTe

计算时间

2018-07-06 01:20:43

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: agm002246735).

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 agm002246735
data_agm002246735
_cell_length_a     7.34093
_cell_length_b     7.34093
_cell_length_c     7.34060
_cell_angle_alpha  104.34711
_cell_angle_beta   104.34711
_cell_angle_gamma  120.29848
_cell_volume       296.21319
_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
  Zn1 Zn 0.50000 0.50000 0.00001 1.00000
  Te1 Te 0.41997 0.41997 0.32810 1.00000
  Te2 Te 0.90813 0.58008 0.00001 1.00000
  Te3 Te 0.58008 0.90813 0.00001 1.00000
  Te4 Te 0.09178 0.09178 0.67188 1.00000
  Sn1 Sn 0.00002 0.00002 0.00001 1.00000
  Rb1 Rb 0.00002 0.50000 0.50001 1.00000
  Rb2 Rb 0.50000 0.00002 0.50001 1.00000
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