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Rb4Ba2InBi4

Alexandria ALEX

Alex-ID: agm020041765 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Rb4Ba2InBi4
Alex-ID
agm020041765
元素数
4
位点数
22
空间群
Cc (#9)
晶系
monoclinic
体积
1,037.15
ų
晶胞参数 a
11.8167
Å
晶胞参数 b
11.8167
Å
晶胞参数 c
8.5571
Å
α 角
87.64
°
β 角
92.36
°
γ 角
60.56
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Ba2InBi4
Rb
8.00 · 36.4%
Ba
4.00 · 18.2%
In
2.00 · 9.1%
Bi
8.00 · 36.4%

能量与稳定性

凸包上方能量
0.0264
eV/atom
形成能
-0.5075
eV/atom
校正后总能量
-63.1827
eV
原始总能量
-63.1827
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
24.9370
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C4D4_82_spg1

分解产物

RbBaBi BaBi Rb3InBi2

计算时间

2025-02-03 02:01:01

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: agm020041765).

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 agm020041765
data_agm020041765
_cell_length_a     11.81665
_cell_length_b     11.81665
_cell_length_c     8.55707
_cell_angle_alpha  87.64418
_cell_angle_beta   92.35582
_cell_angle_gamma  60.56474
_cell_volume       1037.14760
_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 0.96242 0.51720 0.61778 1.00000
  Rb2 Rb 0.48280 0.03758 0.11778 1.00000
  Rb3 Rb 0.71248 0.13898 0.85746 1.00000
  Rb4 Rb 0.12754 0.73406 0.78002 1.00000
  Rb5 Rb 0.14904 0.15200 0.82100 1.00000
  Rb6 Rb 0.26594 0.87246 0.28002 1.00000
  Rb7 Rb 0.86102 0.28752 0.35746 1.00000
  Rb8 Rb 0.84800 0.85096 0.32100 1.00000
  Ba1 Ba 0.52522 0.94784 0.61248 1.00000
  Ba2 Ba 0.51700 0.51339 0.63017 1.00000
  Ba3 Ba 0.05216 0.47478 0.11248 1.00000
  Ba4 Ba 0.48661 0.48300 0.13017 1.00000
  In1 In 0.33784 0.32980 0.49873 1.00000
  In2 In 0.67020 0.66216 0.99873 1.00000
  Bi1 Bi 0.39298 0.79615 0.86669 1.00000
  Bi2 Bi 0.80606 0.38475 0.91777 1.00000
  Bi3 Bi 0.81154 0.79501 0.89186 1.00000
  Bi4 Bi 0.61525 0.19394 0.41777 1.00000
  Bi5 Bi 0.20385 0.60702 0.36669 1.00000
  Bi6 Bi 0.20499 0.18846 0.39186 1.00000
  Bi7 Bi 0.33265 0.35999 0.85071 1.00000
  Bi8 Bi 0.64001 0.66735 0.35071 1.00000
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