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RbTl2TeSe

Alexandria ALEX

Alex-ID: agm004988872 · 空间群: P2_1/m (#11)

基础信息

化学式
RbTl2TeSe
Alex-ID
agm004988872
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
387.21
ų
晶胞参数 a
5.5110
Å
晶胞参数 b
8.7663
Å
晶胞参数 c
8.0154
Å
α 角
89.37
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl2TeSe
Rb
2.00 · 20.0%
Tl
4.00 · 40.0%
Te
2.00 · 20.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0352
eV/atom
形成能
-0.5392
eV/atom
校正后总能量
-30.0563
eV
原始总能量
-30.0563
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
2.0069
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1543_spg11

分解产物

Rb2Te3 Rb3TlSe3 Tl2Te Tl2Se

计算时间

2022-07-05 03:17:18.338963

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: agm004988872).

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 agm004988872
data_agm004988872
_cell_length_a     5.51104
_cell_length_b     8.76632
_cell_length_c     8.01537
_cell_angle_alpha  89.37169
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.21142
_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 0.75000 0.28868 0.99898 1.00000
  Rb2 Rb 0.25000 0.71132 0.00102 1.00000
  Tl1 Tl 0.25000 0.66294 0.50872 1.00000
  Tl2 Tl 0.25000 0.06930 0.33004 1.00000
  Tl3 Tl 0.75000 0.93070 0.66996 1.00000
  Tl4 Tl 0.75000 0.33706 0.49128 1.00000
  Te1 Te 0.75000 0.93150 0.27211 1.00000
  Te2 Te 0.25000 0.06850 0.72789 1.00000
  Se1 Se 0.75000 0.61134 0.72761 1.00000
  Se2 Se 0.25000 0.38866 0.27239 1.00000
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