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Rb2LaRhI6

Alexandria ALEX

Alex-ID: agm004479062 · 空间群: Fm-3m (#225)

基础信息

化学式
Rb2LaRhI6
Alex-ID
agm004479062
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
436.49
ų
晶胞参数 a
8.5129
Å
晶胞参数 b
8.5129
Å
晶胞参数 c
8.5154
Å
α 角
60.01
°
β 角
60.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LaRhI6
I
6.00 · 60.0%
Rh
1.00 · 10.0%
Rb
2.00 · 20.0%
La
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2113
eV/atom
形成能
-1.0534
eV/atom
校正后总能量
-34.0492
eV
原始总能量
-34.0491
eV

电子结构

间接带隙
0.5842
eV
直接带隙
0.7185
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Rb2LaI5 Rh RhI3

计算时间

2017-08-17 20:57:33

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: agm004479062).

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 agm004479062
data_agm004479062
_cell_length_a     8.51289
_cell_length_b     8.51289
_cell_length_c     8.51541
_cell_angle_alpha  60.00978
_cell_angle_beta   60.00978
_cell_angle_gamma  90.00000
_cell_volume       436.48824
_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
  I1 I 0.26126 0.26126 0.47749 1.00000
  I2 I 0.73874 0.73874 0.52251 1.00000
  I3 I 0.26134 0.26134 0.00000 1.00000
  I4 I 0.73866 0.73866 0.00000 1.00000
  I5 I 0.73866 0.26134 0.00000 1.00000
  I6 I 0.26134 0.73866 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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