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RbEr5Te8

Alexandria ALEX

Alex-ID: agm006116051 · 空间群: C2/m (#12)

基础信息

化学式
RbEr5Te8
Alex-ID
agm006116051
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
511.89
ų
晶胞参数 a
4.3710
Å
晶胞参数 b
10.7438
Å
晶胞参数 c
11.4629
Å
α 角
104.11
°
β 角
100.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbEr5Te8
Rb
1.00 · 7.1%
Er
5.00 · 35.7%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-1.3810
eV/atom
校正后总能量
-68.2486
eV
原始总能量
-68.2486
eV

电子结构

间接带隙
0.8847
eV
直接带隙
1.0492
eV
费米能级态密度
-0.0157
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

RbEr3Te5 Er2Te3

计算时间

2023-08-11 06:28:13.848848

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: agm006116051).

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 agm006116051
data_agm006116051
_cell_length_a     4.37105
_cell_length_b     10.74381
_cell_length_c     11.46293
_cell_angle_alpha  104.10817
_cell_angle_beta   100.99130
_cell_angle_gamma  90.00000
_cell_volume       511.89333
_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 0.50020 0.49931 0.00039 1.00000
  Er1 Er 0.29511 0.65563 0.59023 1.00000
  Er2 Er 0.70493 0.34461 0.40987 1.00000
  Er3 Er 0.34492 0.03292 0.68985 1.00000
  Er4 Er 0.65496 0.96716 0.30993 1.00000
  Er5 Er 1.00000 0.99997 0.99999 1.00000
  Te1 Te 0.23427 0.15342 0.46854 1.00000
  Te2 Te 0.76563 0.84668 0.53125 1.00000
  Te3 Te 0.16456 0.49730 0.32912 1.00000
  Te4 Te 0.83546 0.50294 0.67093 1.00000
  Te5 Te 0.08176 0.80852 0.16352 1.00000
  Te6 Te 0.91821 0.19139 0.83643 1.00000
  Te7 Te 0.42378 0.83851 0.84755 1.00000
  Te8 Te 0.57620 0.16165 0.15240 1.00000
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