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Rb2NdInI6

Alexandria ALEX

Alex-ID: agm004939773 · 空间群: R3 (#146)

基础信息

化学式
Rb2NdInI6
Alex-ID
agm004939773
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
518.10
ų
晶胞参数 a
8.9240
Å
晶胞参数 b
8.9239
Å
晶胞参数 c
9.1099
Å
α 角
60.67
°
β 角
60.67
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2NdInI6
Rb
2.00 · 20.0%
Nd
1.00 · 10.0%
In
1.00 · 10.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-1.2588
eV/atom
校正后总能量
-31.3660
eV
原始总能量
-31.3660
eV

电子结构

间接带隙
2.5584
eV
直接带隙
2.6238
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Rb2NdI5 InI

计算时间

2022-08-02 06:47:43.152531

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: agm004939773).

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 agm004939773
data_agm004939773
_cell_length_a     8.92396
_cell_length_b     8.92394
_cell_length_c     9.10990
_cell_angle_alpha  60.66915
_cell_angle_beta   60.66844
_cell_angle_gamma  59.99554
_cell_volume       518.10155
_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 0.53542 0.53534 0.39384 1.00000
  Rb2 Rb 0.02729 0.02731 0.91817 1.00000
  Nd1 Nd 0.32239 0.32239 0.03283 1.00000
  In1 In 0.81694 0.81697 0.54912 1.00000
  I1 I 0.56572 0.18372 0.26145 1.00000
  I2 I 0.18375 0.98907 0.26139 1.00000
  I3 I 0.98909 0.56580 0.26139 1.00000
  I4 I 0.45482 0.66173 0.77897 1.00000
  I5 I 0.66175 0.10442 0.77902 1.00000
  I6 I 0.10442 0.45486 0.77903 1.00000
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