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CsRb2NbTe4

Alexandria ALEX

Alex-ID: agm017999627 · 空间群: I-42m (#121)

基础信息

化学式
CsRb2NbTe4
Alex-ID
agm017999627
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
370.61
ų
晶胞参数 a
7.8407
Å
晶胞参数 b
7.8407
Å
晶胞参数 c
7.8407
Å
α 角
110.63
°
β 角
110.63
°
γ 角
107.17
°

组成

元素组成(原子分数)
组成信息
化学式
CsRb2NbTe4
Cs
1.00 · 12.5%
Rb
2.00 · 25.0%
Nb
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0444
eV/atom
形成能
-0.8012
eV/atom
校正后总能量
-31.8377
eV
原始总能量
-31.8377
eV

电子结构

间接带隙
1.2688
eV
直接带隙
1.2688
eV
费米能级态密度
-0.0016
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_415_spg82

分解产物

Rb3NbTe4 Cs3NbTe4

计算时间

2025-02-03 01:22:52

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: agm017999627).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm017999627
data_agm017999627
_cell_length_a     7.84070
_cell_length_b     7.84070
_cell_length_c     7.84070
_cell_angle_alpha  110.63172
_cell_angle_beta   110.63172
_cell_angle_gamma  107.17435
_cell_volume       370.61336
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00718 0.66489 0.00000 1.00000
  Te2 Te 0.99282 0.99282 0.65771 1.00000
  Te3 Te 0.33511 0.33511 0.34229 1.00000
  Te4 Te 0.66489 0.00718 0.00000 1.00000
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