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Rb2TaCl6

Alexandria ALEX

Alex-ID: agm070918591 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Rb2TaCl6
Alex-ID
agm070918591
元素数
3
位点数
36
空间群
P4_332 (#212)
晶系
cubic
体积
1,066.18
ų
晶胞参数 a
10.2159
Å
晶胞参数 b
10.2159
Å
晶胞参数 c
10.2159
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2TaCl6
Rb
8.00 · 22.2%
Ta
4.00 · 11.1%
Cl
24.00 · 66.7%

能量与稳定性

凸包上方能量
0.1974
eV/atom
形成能
-1.8385
eV/atom
校正后总能量
-151.4306
eV
原始总能量
-151.4306
eV

电子结构

间接带隙
0.0377
eV
直接带隙
0.0593
eV
费米能级态密度
21.7734
总磁矩
4.0047
μB

其他信息

原型 ID

AB2C6_5874_spg212

分解产物

RbTaCl6 Rb2Ta3Cl9 RbCl

计算时间

2024-08-06 03:15:44.872583

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: agm070918591).

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 agm070918591
data_agm070918591
_cell_length_a     10.21591
_cell_length_b     10.21591
_cell_length_c     10.21591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1066.18035
_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 0.38731 0.38731 0.38731 1.00000
  Rb2 Rb 0.11269 0.61269 0.88731 1.00000
  Rb3 Rb 0.61269 0.88731 0.11269 1.00000
  Rb4 Rb 0.88731 0.11269 0.61269 1.00000
  Rb5 Rb 0.63731 0.13731 0.36269 1.00000
  Rb6 Rb 0.86269 0.86269 0.86269 1.00000
  Rb7 Rb 0.13731 0.36269 0.63731 1.00000
  Rb8 Rb 0.36269 0.63731 0.13731 1.00000
  Ta1 Ta 0.62500 0.62500 0.62500 1.00000
  Ta2 Ta 0.87500 0.37500 0.12500 1.00000
  Ta3 Ta 0.37500 0.12500 0.87500 1.00000
  Ta4 Ta 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.38335 0.14109 0.63729 1.00000
  Cl2 Cl 0.11665 0.85891 0.13729 1.00000
  Cl3 Cl 0.61665 0.64109 0.86271 1.00000
  Cl4 Cl 0.88335 0.35891 0.36271 1.00000
  Cl5 Cl 0.63729 0.38335 0.14109 1.00000
  Cl6 Cl 0.13729 0.11665 0.85891 1.00000
  Cl7 Cl 0.86271 0.61665 0.64109 1.00000
  Cl8 Cl 0.36271 0.88335 0.35891 1.00000
  Cl9 Cl 0.14109 0.63729 0.38335 1.00000
  Cl10 Cl 0.85891 0.13729 0.11665 1.00000
  Cl11 Cl 0.64109 0.86271 0.61665 1.00000
  Cl12 Cl 0.35891 0.36271 0.88335 1.00000
  Cl13 Cl 0.39109 0.13335 0.11271 1.00000
  Cl14 Cl 0.10891 0.86665 0.61271 1.00000
  Cl15 Cl 0.89109 0.36665 0.88729 1.00000
  Cl16 Cl 0.60891 0.63335 0.38729 1.00000
  Cl17 Cl 0.63335 0.38729 0.60891 1.00000
  Cl18 Cl 0.36665 0.88729 0.89109 1.00000
  Cl19 Cl 0.86665 0.61271 0.10891 1.00000
  Cl20 Cl 0.13335 0.11271 0.39109 1.00000
  Cl21 Cl 0.88729 0.89109 0.36665 1.00000
  Cl22 Cl 0.38729 0.60891 0.63335 1.00000
  Cl23 Cl 0.11271 0.39109 0.13335 1.00000
  Cl24 Cl 0.61271 0.10891 0.86665 1.00000
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