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RbMn2In2Cl7

Alexandria ALEX

Alex-ID: agm034275338 · 空间群: R32 (#155)

基础信息

化学式
RbMn2In2Cl7
Alex-ID
agm034275338
元素数
4
位点数
12
空间群
R32 (#155)
晶系
trigonal
体积
452.13
ų
晶胞参数 a
11.1854
Å
晶胞参数 b
11.1854
Å
晶胞参数 c
11.1854
Å
α 角
36.91
°
β 角
36.91
°
γ 角
36.91
°

组成

元素组成(原子分数)
组成信息
化学式
RbMn2In2Cl7
Rb
1.00 · 8.3%
Mn
2.00 · 16.7%
In
2.00 · 16.7%
Cl
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
-1.4848
eV/atom
校正后总能量
-51.4410
eV
原始总能量
-51.4410
eV

电子结构

间接带隙
2.4410
eV
直接带隙
2.4534
eV
费米能级态密度
0.0000
总磁矩
9.9996
μB

其他信息

原型 ID

AB2C2D7_6_spg155

分解产物

RbMnInCl4 MnInCl3

计算时间

2024-09-14 16:56:32.897057

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: agm034275338).

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 agm034275338
data_agm034275338
_cell_length_a     11.18543
_cell_length_b     11.18543
_cell_length_c     11.18543
_cell_angle_alpha  36.90728
_cell_angle_beta   36.90728
_cell_angle_gamma  36.90728
_cell_volume       452.12504
_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 0.50000 0.50000 1.00000
  Mn1 Mn 0.92255 0.92255 0.92255 1.00000
  Mn2 Mn 0.07745 0.07745 0.07745 1.00000
  In1 In 0.70705 0.70705 0.70705 1.00000
  In2 In 0.29295 0.29295 0.29295 1.00000
  Cl1 Cl 0.56842 0.93614 0.20091 1.00000
  Cl2 Cl 0.93614 0.20091 0.56842 1.00000
  Cl3 Cl 0.20091 0.56842 0.93614 1.00000
  Cl4 Cl 0.79909 0.06386 0.43158 1.00000
  Cl5 Cl 0.06386 0.43158 0.79909 1.00000
  Cl6 Cl 0.00000 0.00000 0.00000 1.00000
  Cl7 Cl 0.43158 0.79909 0.06386 1.00000
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