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Rb3(MnSe2)2

Alexandria ALEX

Alex-ID: agm005642012 · 空间群: C2/c (#15)

基础信息

化学式
Rb3(MnSe2)2
Alex-ID
agm005642012
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
603.04
ų
晶胞参数 a
7.2649
Å
晶胞参数 b
9.3131
Å
晶胞参数 c
9.3131
Å
α 角
73.86
°
β 角
93.94
°
γ 角
93.94
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3(MnSe2)2
Rb
6.00 · 33.3%
Mn
4.00 · 22.2%
Se
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0105
eV/atom
形成能
-0.8542
eV/atom
校正后总能量
-85.7832
eV
原始总能量
-85.7832
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
9.2691
总磁矩
18.0000
μB

其他信息

原型 ID

A2B3C4_634_spg15

分解产物

Rb2MnSe2 Rb7(MnSe2)5

计算时间

2023-06-27 10:59:41.029807

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: agm005642012).

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 agm005642012
data_agm005642012
_cell_length_a     7.26494
_cell_length_b     9.31308
_cell_length_c     9.31308
_cell_angle_alpha  73.85980
_cell_angle_beta   93.93761
_cell_angle_gamma  93.93760
_cell_volume       603.03954
_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 0.04723 0.25842 0.98875 1.00000
  Rb2 Rb 0.45277 0.01125 0.74158 1.00000
  Rb3 Rb 0.95277 0.74158 0.01125 1.00000
  Rb4 Rb 0.54723 0.98875 0.25842 1.00000
  Rb5 Rb 0.75000 0.40177 0.59823 1.00000
  Rb6 Rb 0.25000 0.59823 0.40177 1.00000
  Mn1 Mn 0.56158 0.41050 0.16738 1.00000
  Mn2 Mn 0.93842 0.83262 0.58950 1.00000
  Mn3 Mn 0.43842 0.58950 0.83262 1.00000
  Mn4 Mn 0.06158 0.16738 0.41050 1.00000
  Se1 Se 0.52376 0.32031 0.93651 1.00000
  Se2 Se 0.97624 0.06349 0.67969 1.00000
  Se3 Se 0.47624 0.67969 0.06349 1.00000
  Se4 Se 0.02376 0.93651 0.32031 1.00000
  Se5 Se 0.88877 0.38738 0.26399 1.00000
  Se6 Se 0.61123 0.73601 0.61262 1.00000
  Se7 Se 0.11123 0.61262 0.73601 1.00000
  Se8 Se 0.38877 0.26399 0.38738 1.00000
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