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RbCaUCl6

Alexandria ALEX

Alex-ID: agm005073723 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
RbCaUCl6
Alex-ID
agm005073723
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
653.67
ų
晶胞参数 a
7.2851
Å
晶胞参数 b
7.2851
Å
晶胞参数 c
14.2218
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbCaUCl6
Rb
2.00 · 11.1%
Ca
2.00 · 11.1%
U
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4034
eV/atom
校正后总能量
-86.8237
eV
原始总能量
-86.8237
eV

电子结构

间接带隙
0.5935
eV
直接带隙
0.5943
eV
费米能级态密度
-0.3598
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

RbCaUCl6

计算时间

2022-08-06 11:48:58.396450

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: agm005073723).

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 agm005073723
data_agm005073723
_cell_length_a     7.28512
_cell_length_b     7.28512
_cell_length_c     14.22177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       653.66965
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  U1 U 0.66667 0.33333 0.25000 1.00000
  U2 U 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.62521 0.62581 0.14145 1.00000
  Cl2 Cl 0.00060 0.37479 0.14145 1.00000
  Cl3 Cl 0.37479 0.00060 0.64145 1.00000
  Cl4 Cl 0.99940 0.62521 0.85855 1.00000
  Cl5 Cl 0.37419 0.37479 0.35855 1.00000
  Cl6 Cl 0.00060 0.62581 0.35855 1.00000
  Cl7 Cl 0.62581 0.00060 0.85855 1.00000
  Cl8 Cl 0.62521 0.99940 0.35855 1.00000
  Cl9 Cl 0.99940 0.37419 0.64145 1.00000
  Cl10 Cl 0.37419 0.99940 0.14145 1.00000
  Cl11 Cl 0.62581 0.62521 0.64145 1.00000
  Cl12 Cl 0.37479 0.37419 0.85855 1.00000
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