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RbMn(GeI4)2

Alexandria ALEX

Alex-ID: agm004898505 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
RbMn(GeI4)2
Alex-ID
agm004898505
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
544.92
ų
晶胞参数 a
8.4000
Å
晶胞参数 b
6.7681
Å
晶胞参数 c
10.6466
Å
α 角
96.77
°
β 角
101.57
°
γ 角
66.90
°

组成

元素组成（原子分数）
组成信息
化学式
RbMn(GeI4)2
Rb
1.00 · 8.3%
Mn
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0642
eV/atom
形成能
-0.4798
eV/atom
校正后总能量
-37.5309
eV
原始总能量
-37.5309
eV

电子结构

间接带隙
0.3691
eV
直接带隙
0.4576
eV
费米能级态密度
0.2792
总磁矩
3.9773
μB

其他信息

原型 ID

ABC2D8_479_spg2

分解产物

Mn(GeI3)2 Rb2MnI4 GeI4 GeI2

计算时间

2023-01-01 22:25:43.746695

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: agm004898505).

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 agm004898505
data_agm004898505
_cell_length_a     8.40002
_cell_length_b     6.76806
_cell_length_c     10.64656
_cell_angle_alpha  96.77163
_cell_angle_beta   101.57015
_cell_angle_gamma  66.90090
_cell_volume       544.91993
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.30227 0.43919 0.81146 1.00000
  Ge2 Ge 0.69773 0.56081 0.18854 1.00000
  I1 I 0.27553 0.67716 0.11096 1.00000
  I2 I 0.74357 0.93397 0.15995 1.00000
  I3 I 0.06044 0.26060 0.19939 1.00000
  I4 I 0.72447 0.32284 0.88904 1.00000
  I5 I 0.25643 0.06603 0.84005 1.00000
  I6 I 0.93956 0.73940 0.80061 1.00000
  I7 I 0.70764 0.60295 0.44796 1.00000
  I8 I 0.29236 0.39705 0.55204 1.00000
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