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RbY(AuI3)2

Alexandria ALEX

Alex-ID: agm004972091 · 空间群: R-3 (#148)

基础信息

化学式
RbY(AuI3)2
Alex-ID
agm004972091
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
471.31
ų
晶胞参数 a
7.9397
Å
晶胞参数 b
7.9188
Å
晶胞参数 c
9.7797
Å
α 角
89.93
°
β 角
113.44
°
γ 角
120.31
°

组成

元素组成(原子分数)
组成信息
化学式
RbY(AuI3)2
Rb
1.00 · 10.0%
Y
1.00 · 10.0%
Au
2.00 · 20.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
-0.8221
eV/atom
校正后总能量
-31.5067
eV
原始总能量
-31.5067
eV

电子结构

间接带隙
2.1254
eV
直接带隙
2.2798
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_759_spg155

分解产物

RbAuI2 YI3 AuI

计算时间

2022-08-02 08:25:46.644472

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: agm004972091).

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 agm004972091
data_agm004972091
_cell_length_a     7.93971
_cell_length_b     7.91876
_cell_length_c     9.77966
_cell_angle_alpha  89.92645
_cell_angle_beta   113.44316
_cell_angle_gamma  120.30871
_cell_volume       471.31457
_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 0.99678 0.49781 0.48024 1.00000
  Y1 Y 0.99659 0.99783 0.98029 1.00000
  Au1 Au 0.46128 0.73429 0.17631 1.00000
  Au2 Au 0.53220 0.26166 0.78417 1.00000
  I1 I 0.55061 0.92892 0.76902 1.00000
  I2 I 0.44233 0.06656 0.19210 1.00000
  I3 I 0.82154 0.75756 0.18962 1.00000
  I4 I 0.13659 0.37903 0.18771 1.00000
  I5 I 0.85649 0.61670 0.77254 1.00000
  I6 I 0.17115 0.23730 0.77053 1.00000
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