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RbTlZnGeSe

Alexandria ALEX

Alex-ID: agm002032467 · 空间群: Cm (#8)

基础信息

化学式
RbTlZnGeSe
Alex-ID
agm002032467
元素数
5
位点数
5
空间群
Cm (#8)
晶系
monoclinic
体积
159.74
ų
晶胞参数 a
3.8641
Å
晶胞参数 b
4.6583
Å
晶胞参数 c
9.3218
Å
α 角
103.05
°
β 角
101.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbTlZnGeSe
Zn
1.00 · 20.0%
Tl
1.00 · 20.0%
Ge
1.00 · 20.0%
Se
1.00 · 20.0%
Rb
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.1959
eV/atom
形成能
-0.3202
eV/atom
校正后总能量
-14.3208
eV
原始总能量
-14.3208
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
0.9250
总磁矩
0.0000
μB

其他信息

原型 ID

ABCDE_1535_spg8

分解产物

Rb2ZnSe2 Ge Zn Tl

计算时间

2021-11-19 10:01:41

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: agm002032467).

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 agm002032467
data_agm002032467
_cell_length_a     3.86408
_cell_length_b     4.65826
_cell_length_c     9.32177
_cell_angle_alpha  103.05295
_cell_angle_beta   101.91445
_cell_angle_gamma  89.99741
_cell_volume       159.74297
_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 0.94392 0.09495 0.56602 1.00000
  Tl1 Tl 0.32196 0.45443 0.31983 1.00000
  Ge1 Ge 0.80461 0.93872 0.28780 1.00000
  Se1 Se 0.52639 0.19362 0.73181 1.00000
  Rb1 Rb 0.11840 0.77437 0.91645 1.00000
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