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RbMn7Se11

Alexandria ALEX

Alex-ID: agm008295742 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
RbMn7Se11
Alex-ID
agm008295742
元素数
3
位点数
76
空间群
Cmce (#64)
晶系
orthorhombic
体积
1,711.81
ų
晶胞参数 a
9.8266
Å
晶胞参数 b
9.8266
Å
晶胞参数 c
17.9247
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.50
°

组成

元素组成（原子分数）
组成信息
化学式
RbMn7Se11
Rb
4.00 · 5.3%
Mn
28.00 · 36.8%
Se
44.00 · 57.9%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-0.5305
eV/atom
校正后总能量
-454.5200
eV
原始总能量
-454.5200
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
29.2251
总磁矩
110.2598
μB

其他信息

原型 ID

AB7C11_3_spg64

分解产物

MnSe Rb(MnSe2)4

计算时间

2024-12-03 13:35:39

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: agm008295742).

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 agm008295742
data_agm008295742
_cell_length_a     9.82656
_cell_length_b     9.82656
_cell_length_c     17.92474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.50330
_cell_volume       1711.80840
_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 0.59137 0.59137 0.59315 1.00000
  Rb2 Rb 0.40863 0.40863 0.40685 1.00000
  Rb3 Rb 0.90863 0.90863 0.09315 1.00000
  Rb4 Rb 0.09137 0.09137 0.90685 1.00000
  Mn1 Mn 0.90751 0.90751 0.67630 1.00000
  Mn2 Mn 0.09249 0.09249 0.32370 1.00000
  Mn3 Mn 0.59249 0.59249 0.17630 1.00000
  Mn4 Mn 0.40751 0.40751 0.82370 1.00000
  Mn5 Mn 0.54347 0.79763 0.82928 1.00000
  Mn6 Mn 0.20237 0.45653 0.17072 1.00000
  Mn7 Mn 0.70237 0.95653 0.32928 1.00000
  Mn8 Mn 0.04347 0.29763 0.67072 1.00000
  Mn9 Mn 0.45653 0.20237 0.17072 1.00000
  Mn10 Mn 0.79763 0.54347 0.82928 1.00000
  Mn11 Mn 0.29763 0.04347 0.67072 1.00000
  Mn12 Mn 0.95653 0.70237 0.32928 1.00000
  Mn13 Mn 0.87431 0.12569 0.50000 1.00000
  Mn14 Mn 0.37431 0.62569 0.00000 1.00000
  Mn15 Mn 0.12569 0.87431 0.50000 1.00000
  Mn16 Mn 0.62569 0.37431 0.00000 1.00000
  Mn17 Mn 0.66625 0.16150 0.66349 1.00000
  Mn18 Mn 0.83850 0.33375 0.33651 1.00000
  Mn19 Mn 0.33850 0.83375 0.16349 1.00000
  Mn20 Mn 0.16625 0.66150 0.83651 1.00000
  Mn21 Mn 0.33375 0.83850 0.33651 1.00000
  Mn22 Mn 0.16150 0.66625 0.66349 1.00000
  Mn23 Mn 0.66150 0.16625 0.83651 1.00000
  Mn24 Mn 0.83375 0.33850 0.16349 1.00000
  Mn25 Mn 0.50000 0.00000 0.50000 1.00000
  Mn26 Mn 0.00000 0.50000 0.50000 1.00000
  Mn27 Mn 0.50000 0.00000 0.00000 1.00000
  Mn28 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.71504 0.96214 0.58061 1.00000
  Se2 Se 0.03786 0.28496 0.41939 1.00000
  Se3 Se 0.53786 0.78496 0.08061 1.00000
  Se4 Se 0.21504 0.46214 0.91939 1.00000
  Se5 Se 0.28496 0.03786 0.41939 1.00000
  Se6 Se 0.96214 0.71504 0.58061 1.00000
  Se7 Se 0.46214 0.21504 0.91939 1.00000
  Se8 Se 0.78496 0.53786 0.08061 1.00000
  Se9 Se 0.86893 0.12786 0.74708 1.00000
  Se10 Se 0.87214 0.13107 0.25292 1.00000
  Se11 Se 0.37214 0.63107 0.24708 1.00000
  Se12 Se 0.36893 0.62786 0.75292 1.00000
  Se13 Se 0.13107 0.87214 0.25292 1.00000
  Se14 Se 0.12786 0.86893 0.74708 1.00000
  Se15 Se 0.62786 0.36893 0.75292 1.00000
  Se16 Se 0.63107 0.37214 0.24708 1.00000
  Se17 Se 0.32797 0.84211 0.58526 1.00000
  Se18 Se 0.15789 0.67203 0.41474 1.00000
  Se19 Se 0.65789 0.17203 0.08526 1.00000
  Se20 Se 0.82797 0.34211 0.91474 1.00000
  Se21 Se 0.67203 0.15789 0.41474 1.00000
  Se22 Se 0.84211 0.32797 0.58526 1.00000
  Se23 Se 0.34211 0.82797 0.91474 1.00000
  Se24 Se 0.17203 0.65789 0.08526 1.00000
  Se25 Se 0.46374 0.19505 0.58496 1.00000
  Se26 Se 0.80495 0.53626 0.41504 1.00000
  Se27 Se 0.30495 0.03626 0.08496 1.00000
  Se28 Se 0.96374 0.69505 0.91504 1.00000
  Se29 Se 0.53626 0.80495 0.41504 1.00000
  Se30 Se 0.19505 0.46374 0.58496 1.00000
  Se31 Se 0.69505 0.96374 0.91504 1.00000
  Se32 Se 0.03626 0.30495 0.08496 1.00000
  Se33 Se 0.74141 0.74141 0.75299 1.00000
  Se34 Se 0.25859 0.25859 0.24701 1.00000
  Se35 Se 0.75859 0.75859 0.25299 1.00000
  Se36 Se 0.24141 0.24141 0.74701 1.00000
  Se37 Se 0.57225 0.57225 0.90829 1.00000
  Se38 Se 0.42775 0.42775 0.09171 1.00000
  Se39 Se 0.92775 0.92775 0.40829 1.00000
  Se40 Se 0.07225 0.07225 0.59171 1.00000
  Se41 Se 0.50461 0.00461 0.75000 1.00000
  Se42 Se 0.99539 0.49539 0.25000 1.00000
  Se43 Se 0.49539 0.99539 0.25000 1.00000
  Se44 Se 0.00461 0.50461 0.75000 1.00000
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