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Rb6CaI8

Alexandria ALEX

Alex-ID: agm005998378 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Rb6CaI8
Alex-ID
agm005998378
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
741.43
ų
晶胞参数 a
9.5838
Å
晶胞参数 b
9.5838
Å
晶胞参数 c
9.5838
Å
α 角
69.12
°
β 角
69.12
°
γ 角
69.12
°

组成

元素组成（原子分数）
组成信息
化学式
Rb6CaI8
Rb
6.00 · 40.0%
Ca
1.00 · 6.7%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0265
eV/atom
形成能
-1.5000
eV/atom
校正后总能量
-42.7092
eV
原始总能量
-42.7092
eV

电子结构

间接带隙
3.6092
eV
直接带隙
3.6306
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_96_spg148

分解产物

Rb6CaI8

计算时间

2023-08-31 01:08:03.872579

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: agm005998378).

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 agm005998378
data_agm005998378
_cell_length_a     9.58382
_cell_length_b     9.58382
_cell_length_c     9.58382
_cell_angle_alpha  69.11848
_cell_angle_beta   69.11848
_cell_angle_gamma  69.11848
_cell_volume       741.42883
_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 0.05945 0.48311 0.69572 1.00000
  Rb2 Rb 0.30428 0.94055 0.51689 1.00000
  Rb3 Rb 0.51689 0.30428 0.94055 1.00000
  Rb4 Rb 0.48311 0.69572 0.05945 1.00000
  Rb5 Rb 0.69572 0.05945 0.48311 1.00000
  Rb6 Rb 0.94055 0.51689 0.30428 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  I1 I 0.16116 0.68181 0.90499 1.00000
  I2 I 0.09501 0.83884 0.31819 1.00000
  I3 I 0.31819 0.09501 0.83884 1.00000
  I4 I 0.65678 0.65678 0.65678 1.00000
  I5 I 0.34322 0.34322 0.34322 1.00000
  I6 I 0.68181 0.90499 0.16116 1.00000
  I7 I 0.90499 0.16116 0.68181 1.00000
  I8 I 0.83884 0.31819 0.09501 1.00000
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