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Rb10Mg4Sn4Se17

Alexandria ALEX

Alex-ID: agm017996005 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Rb10Mg4Sn4Se17
Alex-ID
agm017996005
元素数
4
位点数
35
空间群
R3m (#160)
晶系
trigonal
体积
1,295.66
ų
晶胞参数 a
10.9037
Å
晶胞参数 b
10.9037
Å
晶胞参数 c
10.9037
Å
α 角
91.06
°
β 角
91.06
°
γ 角
91.06
°

组成

元素组成（原子分数）
组成信息
化学式
Rb10Mg4Sn4Se17
Rb
10.00 · 28.6%
Mg
4.00 · 11.4%
Sn
4.00 · 11.4%
Se
17.00 · 48.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.0209
eV/atom
校正后总能量
-127.1380
eV
原始总能量
-127.1380
eV

电子结构

间接带隙
1.2592
eV
直接带隙
1.3463
eV
费米能级态密度
-0.0075
总磁矩
0.0000
μB

其他信息

原型 ID

A4B4C10D17_0_spg160

分解产物

Rb10Mg4Sn4Se17

计算时间

2024-10-14 08:41:55.123946

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: agm017996005).

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 agm017996005
data_agm017996005
_cell_length_a     10.90366
_cell_length_b     10.90366
_cell_length_c     10.90366
_cell_angle_alpha  91.05959
_cell_angle_beta   91.05959
_cell_angle_gamma  91.05959
_cell_volume       1295.65982
_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 0.99908 0.50107 0.99908 1.00000
  Rb2 Rb 0.99908 0.99908 0.50107 1.00000
  Rb3 Rb 0.50107 0.99908 0.99908 1.00000
  Rb4 Rb 0.04799 0.50326 0.50326 1.00000
  Rb5 Rb 0.50326 0.04799 0.50326 1.00000
  Rb6 Rb 0.50326 0.50326 0.04799 1.00000
  Rb7 Rb 0.33453 0.68645 0.33453 1.00000
  Rb8 Rb 0.33453 0.33453 0.68645 1.00000
  Rb9 Rb 0.68645 0.33453 0.33453 1.00000
  Rb10 Rb 0.65798 0.65798 0.65798 1.00000
  Mg1 Mg 0.86337 0.86337 0.86337 1.00000
  Mg2 Mg 0.13297 0.86887 0.13297 1.00000
  Mg3 Mg 0.86887 0.13297 0.13297 1.00000
  Mg4 Mg 0.13297 0.13297 0.86887 1.00000
  Sn1 Sn 0.21925 0.77619 0.77619 1.00000
  Sn2 Sn 0.77619 0.21925 0.77619 1.00000
  Sn3 Sn 0.77619 0.77619 0.21925 1.00000
  Sn4 Sn 0.22831 0.22831 0.22831 1.00000
  Se1 Se 0.99953 0.99953 0.99953 1.00000
  Se2 Se 0.34046 0.63875 0.63875 1.00000
  Se3 Se 0.63875 0.34046 0.63875 1.00000
  Se4 Se 0.63875 0.63875 0.34046 1.00000
  Se5 Se 0.36412 0.36412 0.36412 1.00000
  Se6 Se 0.99202 0.72427 0.72427 1.00000
  Se7 Se 0.72427 0.99202 0.72427 1.00000
  Se8 Se 0.72427 0.72427 0.99202 1.00000
  Se9 Se 0.00243 0.72863 0.27240 1.00000
  Se10 Se 0.27605 0.00286 0.27605 1.00000
  Se11 Se 0.27240 0.72863 0.00243 1.00000
  Se12 Se 0.00286 0.27605 0.27605 1.00000
  Se13 Se 0.72863 0.00243 0.27240 1.00000
  Se14 Se 0.72863 0.27240 0.00243 1.00000
  Se15 Se 0.00243 0.27240 0.72863 1.00000
  Se16 Se 0.27240 0.00243 0.72863 1.00000
  Se17 Se 0.27605 0.27605 0.00286 1.00000
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