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RbPr(InCl3)2

Alexandria ALEX

Alex-ID: agm004962002 · 空间群: R3 (#146)

基础信息

化学式
RbPr(InCl3)2
Alex-ID
agm004962002
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
374.46
ų
晶胞参数 a
7.9740
Å
晶胞参数 b
7.9771
Å
晶胞参数 c
8.2181
Å
α 角
60.92
°
β 角
60.92
°
γ 角
59.92
°

组成

元素组成(原子分数)
组成信息
化学式
RbPr(InCl3)2
Rb
1.00 · 10.0%
Pr
1.00 · 10.0%
In
2.00 · 20.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-1.9936
eV/atom
校正后总能量
-38.7499
eV
原始总能量
-38.7499
eV

电子结构

间接带隙
3.5648
eV
直接带隙
3.6718
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_596_spg1

分解产物

PrIn2Cl5 Rb2PrCl5 InCl

计算时间

2023-01-10 12:38:55.809105

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: agm004962002).

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 agm004962002
data_agm004962002
_cell_length_a     7.97397
_cell_length_b     7.97713
_cell_length_c     8.21813
_cell_angle_alpha  60.91643
_cell_angle_beta   60.91978
_cell_angle_gamma  59.92179
_cell_volume       374.45889
_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 0.80968 0.81007 0.57022 1.00000
  Pr1 Pr 0.32004 0.31994 0.03987 1.00000
  In1 In 0.52330 0.52330 0.43027 1.00000
  In2 In 0.01877 0.01894 0.94349 1.00000
  Cl1 Cl 0.57372 0.20548 0.24161 1.00000
  Cl2 Cl 0.20520 0.97916 0.24242 1.00000
  Cl3 Cl 0.97896 0.57407 0.24180 1.00000
  Cl4 Cl 0.40905 0.67726 0.76807 1.00000
  Cl5 Cl 0.67781 0.14442 0.76888 1.00000
  Cl6 Cl 0.14508 0.40895 0.76856 1.00000
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