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RbNb(AgTe2)2

Alexandria ALEX

Alex-ID: agm004774587 · 空间群: I222 (#23)

基础信息

化学式
RbNb(AgTe2)2
Alex-ID
agm004774587
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
298.03
ų
晶胞参数 a
6.9337
Å
晶胞参数 b
7.4263
Å
晶胞参数 c
7.4263
Å
α 角
81.20
°
β 角
62.17
°
γ 角
62.17
°

组成

元素组成(原子分数)
组成信息
化学式
RbNb(AgTe2)2
Rb
1.00 · 12.5%
Nb
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1419
eV/atom
形成能
-0.3180
eV/atom
校正后总能量
-31.8504
eV
原始总能量
-31.8504
eV

电子结构

间接带隙
0.4632
eV
直接带隙
0.4879
eV
费米能级态密度
-0.0342
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_682_spg23

分解产物

Rb2NbAgTe4 NbAg3Te4

计算时间

2022-07-19 12:48:56.580004

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: agm004774587).

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 agm004774587
data_agm004774587
_cell_length_a     6.93369
_cell_length_b     7.42632
_cell_length_c     7.42632
_cell_angle_alpha  81.19940
_cell_angle_beta   62.17114
_cell_angle_gamma  62.17114
_cell_volume       298.02618
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.64776 0.35224 1.00000
  Ag2 Ag 0.50000 0.35224 0.64776 1.00000
  Te1 Te 0.61822 0.52433 0.84932 1.00000
  Te2 Te 0.38178 0.15068 0.47567 1.00000
  Te3 Te 0.99186 0.47567 0.15068 1.00000
  Te4 Te 0.00814 0.84932 0.52433 1.00000
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