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RbTi(CuCl4)2

Alexandria ALEX

Alex-ID: agm004899014 · 空间群: P-1 (#2)

基础信息

化学式
RbTi(CuCl4)2
Alex-ID
agm004899014
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
343.61
ų
晶胞参数 a
6.1676
Å
晶胞参数 b
6.9485
Å
晶胞参数 c
9.3153
Å
α 角
60.44
°
β 角
85.05
°
γ 角
93.33
°

组成

元素组成(原子分数)
组成信息
化学式
RbTi(CuCl4)2
Rb
1.00 · 8.3%
Ti
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
-1.5679
eV/atom
校正后总能量
-46.0283
eV
原始总能量
-46.0283
eV

电子结构

间接带隙
0.0778
eV
直接带隙
0.2120
eV
费米能级态密度
3.5604
总磁矩
1.0620
μB

其他信息

原型 ID

ABC2D8_368_spg2

分解产物

TiCl4 Rb(CuCl2)2

计算时间

2022-12-20 23:40:28.194023

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: agm004899014).

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 agm004899014
data_agm004899014
_cell_length_a     6.16761
_cell_length_b     6.94846
_cell_length_c     9.31532
_cell_angle_alpha  60.44006
_cell_angle_beta   85.05368
_cell_angle_gamma  93.33409
_cell_volume       343.61368
_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 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.51501 0.33827 0.68315 1.00000
  Cu2 Cu 0.48499 0.66173 0.31685 1.00000
  Cl1 Cl 0.11309 0.73953 0.26292 1.00000
  Cl2 Cl 0.66682 0.75784 0.06653 1.00000
  Cl3 Cl 0.83894 0.18177 0.12308 1.00000
  Cl4 Cl 0.88691 0.26047 0.73708 1.00000
  Cl5 Cl 0.33318 0.24216 0.93347 1.00000
  Cl6 Cl 0.16106 0.81823 0.87692 1.00000
  Cl7 Cl 0.49175 0.71949 0.53357 1.00000
  Cl8 Cl 0.50825 0.28051 0.46643 1.00000
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