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Rb2Ho2TeSe6

Alexandria ALEX

Alex-ID: agm033994801 · 空间群: C2/m (#12)

基础信息

化学式
Rb2Ho2TeSe6
Alex-ID
agm033994801
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
367.21
ų
晶胞参数 a
7.1744
Å
晶胞参数 b
7.1744
Å
晶胞参数 c
8.5674
Å
α 角
81.94
°
β 角
98.06
°
γ 角
60.15
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Ho2TeSe6
Rb
2.00 · 18.2%
Ho
2.00 · 18.2%
Te
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-1.2651
eV/atom
校正后总能量
-49.0933
eV
原始总能量
-49.0933
eV

电子结构

间接带隙
2.0234
eV
直接带隙
2.0234
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_998_spg2

分解产物

Rb3Ho7Se12 RbHoSe2 RbTeSe3 Te

计算时间

2025-01-19 06:58:33

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: agm033994801).

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 agm033994801
data_agm033994801
_cell_length_a     7.17444
_cell_length_b     7.17444
_cell_length_c     8.56744
_cell_angle_alpha  81.93857
_cell_angle_beta   98.06143
_cell_angle_gamma  60.15144
_cell_volume       367.20838
_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 0.83289 0.83289 0.00000 1.00000
  Rb2 Rb 0.16711 0.16711 0.00000 1.00000
  Ho1 Ho 0.33299 0.33299 0.50000 1.00000
  Ho2 Ho 0.66701 0.66701 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26462 0.73538 0.30902 1.00000
  Se2 Se 0.60777 0.06451 0.30908 1.00000
  Se3 Se 0.73538 0.26462 0.69098 1.00000
  Se4 Se 0.93549 0.39223 0.30908 1.00000
  Se5 Se 0.39223 0.93549 0.69092 1.00000
  Se6 Se 0.06451 0.60777 0.69092 1.00000
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