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RbTl(CoSe)8

Alexandria ALEX

Alex-ID: agm022304528 · 空间群: I-4m2 (#119)

基础信息

化学式
RbTl(CoSe)8
Alex-ID
agm022304528
元素数
4
位点数
18
空间群
I-4m2 (#119)
晶系
tetragonal
体积
406.65
ų
晶胞参数 a
14.6287
Å
晶胞参数 b
14.6287
Å
晶胞参数 c
14.6287
Å
α 角
158.87
°
β 角
158.87
°
γ 角
30.06
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl(CoSe)8
Rb
1.00 · 5.6%
Tl
1.00 · 5.6%
Co
8.00 · 44.4%
Se
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.3251
eV/atom
校正后总能量
-94.1002
eV
原始总能量
-94.1002
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
14.2976
总磁矩
6.1331
μB

其他信息

原型 ID

ABC8D8_9_spg119

分解产物

Co9Se8 Rb3TlSe3 Tl2Se Co

计算时间

2024-09-14 20:40:13.884038

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: agm022304528).

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 agm022304528
data_agm022304528
_cell_length_a     14.62866
_cell_length_b     14.62866
_cell_length_c     14.62866
_cell_angle_alpha  158.86757
_cell_angle_beta   158.86757
_cell_angle_gamma  30.06023
_cell_volume       406.65008
_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 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.62995 0.63091 0.50250 1.00000
  Co2 Co 0.87254 0.37005 0.00096 1.00000
  Co3 Co 0.36909 0.87158 0.99904 1.00000
  Co4 Co 0.12842 0.12746 0.49750 1.00000
  Co5 Co 0.62995 0.12746 0.99904 1.00000
  Co6 Co 0.87254 0.87158 0.50250 1.00000
  Co7 Co 0.36909 0.37005 0.49750 1.00000
  Co8 Co 0.12842 0.63091 0.00096 1.00000
  Se1 Se 0.92672 0.42672 0.50000 1.00000
  Se2 Se 0.16912 0.16912 0.00000 1.00000
  Se3 Se 0.66750 0.66750 0.00000 1.00000
  Se4 Se 0.42727 0.92727 0.50000 1.00000
  Se5 Se 0.33250 0.33250 0.00000 1.00000
  Se6 Se 0.57328 0.07328 0.50000 1.00000
  Se7 Se 0.07273 0.57273 0.50000 1.00000
  Se8 Se 0.83088 0.83088 0.00000 1.00000
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