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Rb2TiZnTe4

Alexandria ALEX

Alex-ID: agm021193573 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Rb2TiZnTe4
Alex-ID
agm021193573
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
627.30
ų
晶胞参数 a
8.1895
Å
晶胞参数 b
8.1895
Å
晶胞参数 c
13.6203
Å
α 角
85.10
°
β 角
94.90
°
γ 角
44.80
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2TiZnTe4
Rb
4.00 · 25.0%
Ti
2.00 · 12.5%
Zn
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.8219
eV/atom
校正后总能量
-60.4997
eV
原始总能量
-60.4997
eV

电子结构

间接带隙
1.1562
eV
直接带隙
1.1562
eV
费米能级态密度
-0.0060
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

Rb2TiZnTe4

计算时间

2025-02-13 11:08:38

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: agm021193573).

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 agm021193573
data_agm021193573
_cell_length_a     8.18952
_cell_length_b     8.18952
_cell_length_c     13.62031
_cell_angle_alpha  85.10084
_cell_angle_beta   94.89916
_cell_angle_gamma  44.79933
_cell_volume       627.29621
_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 0.69023 0.05722 0.88542 1.00000
  Rb2 Rb 0.05722 0.69023 0.61458 1.00000
  Rb3 Rb 0.30977 0.94278 0.11458 1.00000
  Rb4 Rb 0.94278 0.30977 0.38542 1.00000
  Ti1 Ti 0.62310 0.62310 0.75000 1.00000
  Ti2 Ti 0.37690 0.37690 0.25000 1.00000
  Zn1 Zn 0.12274 0.12274 0.75000 1.00000
  Zn2 Zn 0.87726 0.87726 0.25000 1.00000
  Te1 Te 0.57745 0.97721 0.36487 1.00000
  Te2 Te 0.66373 0.28952 0.13497 1.00000
  Te3 Te 0.97721 0.57745 0.13513 1.00000
  Te4 Te 0.28952 0.66373 0.36503 1.00000
  Te5 Te 0.42255 0.02279 0.63513 1.00000
  Te6 Te 0.33627 0.71048 0.86503 1.00000
  Te7 Te 0.02279 0.42255 0.86487 1.00000
  Te8 Te 0.71048 0.33627 0.63497 1.00000
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