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Rb2SrTlSe4

Alexandria ALEX

Alex-ID: agm004869641 · 空间群: C2/c (#15)

基础信息

化学式
Rb2SrTlSe4
Alex-ID
agm004869641
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
556.30
ų
晶胞参数 a
9.2465
Å
晶胞参数 b
9.2465
Å
晶胞参数 c
9.9493
Å
α 角
121.61
°
β 角
121.61
°
γ 角
92.22
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2SrTlSe4
Rb
4.00 · 25.0%
Sr
2.00 · 12.5%
Tl
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2023
eV/atom
形成能
-0.8860
eV/atom
校正后总能量
-54.0831
eV
原始总能量
-54.0831
eV

电子结构

间接带隙
0.0392
eV
直接带隙
0.1687
eV
费米能级态密度
4.2389
总磁矩
1.9861
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

RbTlSe2 Rb3TlSe3 Rb2Se3 SrSe

计算时间

2022-07-20 18:10:48.191829

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: agm004869641).

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 agm004869641
data_agm004869641
_cell_length_a     9.24654
_cell_length_b     9.24654
_cell_length_c     9.94934
_cell_angle_alpha  121.61380
_cell_angle_beta   121.61388
_cell_angle_gamma  92.21823
_cell_volume       556.30292
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  Sr1 Sr 0.00000 0.50000 0.00001 1.00000
  Sr2 Sr 1.00000 0.50000 0.49999 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.99999 0.00000 1.00000 1.00000
  Se1 Se 0.20244 0.71247 0.95360 1.00000
  Se2 Se 0.78753 0.29756 0.54640 1.00000
  Se3 Se 0.21247 0.70243 0.45360 1.00000
  Se4 Se 0.79757 0.28753 0.04640 1.00000
  Se5 Se 0.78011 0.76860 0.97301 1.00000
  Se6 Se 0.73140 0.71989 0.52699 1.00000
  Se7 Se 0.26860 0.28012 0.47301 1.00000
  Se8 Se 0.21988 0.23140 0.02699 1.00000
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