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Rb2SrAsSe4

Alexandria ALEX

Alex-ID: agm004769403 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Rb2SrAsSe4
Alex-ID
agm004769403
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
512.05
ų
晶胞参数 a
9.0162
Å
晶胞参数 b
9.0162
Å
晶胞参数 c
9.6608
Å
α 角
122.40
°
β 角
122.40
°
γ 角
90.08
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2SrAsSe4
Rb
4.00 · 25.0%
Sr
2.00 · 12.5%
As
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2409
eV/atom
形成能
-0.8454
eV/atom
校正后总能量
-57.9991
eV
原始总能量
-57.9991
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
17.8050
总磁矩
1.3048
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

RbAsSe2 Rb3AsSe4 SrSe

计算时间

2023-01-21 17:21:36.285975

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: agm004769403).

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 agm004769403
data_agm004769403
_cell_length_a     9.01617
_cell_length_b     9.01617
_cell_length_c     9.66083
_cell_angle_alpha  122.39566
_cell_angle_beta   122.39565
_cell_angle_gamma  90.07955
_cell_volume       512.05048
_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 1.00000 1.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00001 0.50000 1.00000
  Rb4 Rb 0.50000 0.50001 0.00001 1.00000
  Sr1 Sr 0.99999 0.49999 0.99999 1.00000
  Sr2 Sr 0.00001 0.50001 0.50001 1.00000
  As1 As 0.49992 0.49996 0.50006 1.00000
  As2 As 0.99995 0.99994 0.99982 1.00000
  Se1 Se 0.19610 0.75637 0.97624 1.00000
  Se2 Se 0.74363 0.30391 0.52376 1.00000
  Se3 Se 0.25639 0.69609 0.47624 1.00000
  Se4 Se 0.80391 0.24361 0.02376 1.00000
  Se5 Se 0.75676 0.74309 0.94295 1.00000
  Se6 Se 0.75696 0.74330 0.55711 1.00000
  Se7 Se 0.24328 0.25694 0.44313 1.00000
  Se8 Se 0.24311 0.25678 0.05692 1.00000
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