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Rb3(ZnTe2)2

Alexandria ALEX

Alex-ID: agm005658631 · 空间群: C2/m (#12)

基础信息

化学式
Rb3(ZnTe2)2
Alex-ID
agm005658631
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
385.54
ų
晶胞参数 a
4.2497
Å
晶胞参数 b
10.7761
Å
晶胞参数 c
10.1586
Å
α 角
121.26
°
β 角
102.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3(ZnTe2)2
Rb
3.00 · 33.3%
Zn
2.00 · 22.2%
Te
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0739
eV/atom
形成能
-0.7127
eV/atom
校正后总能量
-24.4403
eV
原始总能量
-24.4403
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7468
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_322_spg12

分解产物

Rb2Te3 Rb2ZnTe2 ZnTe

计算时间

2023-06-29 08:39:59.954862

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: agm005658631).

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 agm005658631
data_agm005658631
_cell_length_a     4.24968
_cell_length_b     10.77608
_cell_length_c     10.15861
_cell_angle_alpha  121.26409
_cell_angle_beta   102.08673
_cell_angle_gamma  89.99772
_cell_volume       385.54346
_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 0.11920 0.59019 0.23840 1.00000
  Rb2 Rb 0.88080 0.40981 0.76160 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67129 0.95150 0.34320 1.00000
  Zn2 Zn 0.32871 0.04850 0.65680 1.00000
  Te1 Te 0.52066 0.73956 0.04160 1.00000
  Te2 Te 0.21780 0.13445 0.43595 1.00000
  Te3 Te 0.47934 0.26044 0.95840 1.00000
  Te4 Te 0.78220 0.86555 0.56405 1.00000
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