导航

HEAS Data Platform · 材料科学计算数据库

RbInGeI4

Alexandria ALEX

Alex-ID: agm005048820 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbInGeI4
Alex-ID
agm005048820
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
641.62
ų
晶胞参数 a
8.1506
Å
晶胞参数 b
7.9112
Å
晶胞参数 c
10.4028
Å
α 角
90.00
°
β 角
106.96
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbInGeI4
Rb
2.00 · 14.3%
In
2.00 · 14.3%
Ge
2.00 · 14.3%
I
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1034
eV/atom
形成能
-0.6423
eV/atom
校正后总能量
-38.1024
eV
原始总能量
-38.1024
eV

电子结构

间接带隙
2.0658
eV
直接带隙
2.2805
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_608_spg11

分解产物

RbInI4 Ge

计算时间

2022-07-31 21:32:40.144262

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: agm005048820).

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 agm005048820
data_agm005048820
_cell_length_a     8.15063
_cell_length_b     7.91123
_cell_length_c     10.40280
_cell_angle_alpha  90.00000
_cell_angle_beta   106.95744
_cell_angle_gamma  90.00000
_cell_volume       641.62330
_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 0.75318 0.75000 0.42848 1.00000
  Rb2 Rb 0.24682 0.25000 0.57152 1.00000
  In1 In 0.70856 0.75000 0.91588 1.00000
  In2 In 0.29144 0.25000 0.08412 1.00000
  Ge1 Ge 0.26078 0.75000 0.30547 1.00000
  Ge2 Ge 0.73922 0.25000 0.69453 1.00000
  I1 I 0.97863 0.50383 0.75662 1.00000
  I2 I 0.02137 0.00383 0.24338 1.00000
  I3 I 0.02137 0.49617 0.24338 1.00000
  I4 I 0.97863 0.99617 0.75662 1.00000
  I5 I 0.39887 0.75000 0.08104 1.00000
  I6 I 0.60113 0.25000 0.91896 1.00000
  I7 I 0.42415 0.75000 0.62732 1.00000
  I8 I 0.57585 0.25000 0.37268 1.00000
获取直接链接