导航

HEAS Data Platform · 材料科学计算数据库

Rb3Sc2MnSe6

Alexandria ALEX

Alex-ID: agm004636070 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Sc2MnSe6
Alex-ID
agm004636070
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
330.86
ų
晶胞参数 a
6.8893
Å
晶胞参数 b
6.8893
Å
晶胞参数 c
8.2700
Å
α 角
98.92
°
β 角
98.92
°
γ 角
117.90
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Sc2MnSe6
Rb
3.00 · 25.0%
Sc
2.00 · 16.7%
Mn
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0497
eV/atom
形成能
-1.2664
eV/atom
校正后总能量
-60.8763
eV
原始总能量
-60.8763
eV

电子结构

间接带隙
0.3488
eV
直接带隙
0.4048
eV
费米能级态密度
0.5641
总磁矩
3.9996
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Rb7(MnSe2)5 RbScSe2 Rb(MnSe2)4

计算时间

2022-06-29 01:09:01.920321

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: agm004636070).

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 agm004636070
data_agm004636070
_cell_length_a     6.88927
_cell_length_b     6.88927
_cell_length_c     8.27002
_cell_angle_alpha  98.91829
_cell_angle_beta   98.91829
_cell_angle_gamma  117.89677
_cell_volume       330.86105
_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 0.17142 0.82858 0.50000 1.00000
  Rb2 Rb 0.82858 0.17142 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.33779 0.66221 0.00000 1.00000
  Sc2 Sc 0.66221 0.33779 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94421 0.62670 0.82376 1.00000
  Se2 Se 0.72372 0.72372 0.19582 1.00000
  Se3 Se 0.05579 0.37330 0.17624 1.00000
  Se4 Se 0.62670 0.94421 0.82376 1.00000
  Se5 Se 0.27628 0.27628 0.80418 1.00000
  Se6 Se 0.37330 0.05579 0.17624 1.00000
获取直接链接