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K2RbNbTe4

Alexandria ALEX

Alex-ID: agm017225079 · 空间群: I-42m (#121)

基础信息

化学式
K2RbNbTe4
Alex-ID
agm017225079
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
333.21
ų
晶胞参数 a
7.5668
Å
晶胞参数 b
7.5668
Å
晶胞参数 c
7.5668
Å
α 角
110.50
°
β 角
110.50
°
γ 角
107.43
°

组成

元素组成(原子分数)
组成信息
化学式
K2RbNbTe4
K
2.00 · 25.0%
Rb
1.00 · 12.5%
Nb
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-0.7841
eV/atom
校正后总能量
-32.0813
eV
原始总能量
-32.0813
eV

电子结构

间接带隙
1.1471
eV
直接带隙
1.1497
eV
费米能级态密度
-0.0053
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

K3NbTe4 Rb3NbTe4

计算时间

2024-12-19 04:42:04

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: agm017225079).

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 agm017225079
data_agm017225079
_cell_length_a     7.56685
_cell_length_b     7.56685
_cell_length_c     7.56685
_cell_angle_alpha  110.50067
_cell_angle_beta   110.50067
_cell_angle_gamma  107.43139
_cell_volume       333.20514
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00777 0.65251 0.00000 1.00000
  Te2 Te 0.99223 0.99223 0.64474 1.00000
  Te3 Te 0.34749 0.34749 0.35526 1.00000
  Te4 Te 0.65251 0.00777 0.00000 1.00000
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