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RbTl2GeTe4

Alexandria ALEX

Alex-ID: agm004868280 · 空间群: Imma (#74)

基础信息

化学式
RbTl2GeTe4
Alex-ID
agm004868280
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
552.75
ų
晶胞参数 a
9.2473
Å
晶胞参数 b
9.2473
Å
晶胞参数 c
8.8571
Å
α 角
118.67
°
β 角
118.67
°
γ 角
90.84
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl2GeTe4
Rb
2.00 · 12.5%
Tl
4.00 · 25.0%
Ge
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
-0.1871
eV/atom
校正后总能量
-48.7614
eV
原始总能量
-48.7614
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
9.0275
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

Rb2GeTe3 Rb2Te5 RbGeTe3 Tl3GeTe3

计算时间

2022-07-14 08:49:08.117435

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: agm004868280).

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 agm004868280
data_agm004868280
_cell_length_a     9.24728
_cell_length_b     9.24729
_cell_length_c     8.85709
_cell_angle_alpha  118.67335
_cell_angle_beta   118.67342
_cell_angle_gamma  90.83624
_cell_volume       552.74950
_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 0.00000 0.50000 0.00001 1.00000
  Rb2 Rb 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 1.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.99999 0.00000 1.00000 1.00000
  Te1 Te 0.26842 0.79301 0.03110 1.00000
  Te2 Te 0.70699 0.23159 0.46890 1.00000
  Te3 Te 0.29301 0.76840 0.53110 1.00000
  Te4 Te 0.73160 0.20699 0.96891 1.00000
  Te5 Te 0.73720 0.76336 0.97585 1.00000
  Te6 Te 0.73664 0.76280 0.52415 1.00000
  Te7 Te 0.26336 0.23721 0.47585 1.00000
  Te8 Te 0.26279 0.23664 0.02415 1.00000
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