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Rb2BaTa6Cl18

Alexandria ALEX

Alex-ID: agm020463543 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Rb2BaTa6Cl18
Alex-ID
agm020463543
元素数
4
位点数
27
空间群
R-3 (#148)
晶系
trigonal
体积
734.23
ų
晶胞参数 a
10.5583
Å
晶胞参数 b
10.5583
Å
晶胞参数 c
10.5583
Å
α 角
54.94
°
β 角
54.94
°
γ 角
54.94
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2BaTa6Cl18
Rb
2.00 · 7.4%
Ba
1.00 · 3.7%
Ta
6.00 · 22.2%
Cl
18.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.9265
eV/atom
校正后总能量
-149.5574
eV
原始总能量
-149.5574
eV

电子结构

间接带隙
1.4852
eV
直接带隙
1.4852
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6D18_9_spg148

分解产物

Rb2BaTa6Cl18

计算时间

2025-01-17 20:03:56

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: agm020463543).

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 agm020463543
data_agm020463543
_cell_length_a     10.55832
_cell_length_b     10.55832
_cell_length_c     10.55832
_cell_angle_alpha  54.93788
_cell_angle_beta   54.93788
_cell_angle_gamma  54.93788
_cell_volume       734.22812
_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 0.22397 0.22397 0.22397 1.00000
  Rb2 Rb 0.77603 0.77603 0.77603 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.79836 0.92981 0.13965 1.00000
  Ta2 Ta 0.20164 0.07019 0.86035 1.00000
  Ta3 Ta 0.92981 0.13965 0.79836 1.00000
  Ta4 Ta 0.07019 0.86035 0.20164 1.00000
  Ta5 Ta 0.13965 0.79836 0.92981 1.00000
  Ta6 Ta 0.86035 0.20164 0.07019 1.00000
  Cl1 Cl 0.46343 0.15523 0.68530 1.00000
  Cl2 Cl 0.08175 0.92531 0.67585 1.00000
  Cl3 Cl 0.07469 0.32415 0.91825 1.00000
  Cl4 Cl 0.92531 0.67585 0.08175 1.00000
  Cl5 Cl 0.25105 0.59418 0.15569 1.00000
  Cl6 Cl 0.67585 0.08175 0.92531 1.00000
  Cl7 Cl 0.15523 0.68530 0.46343 1.00000
  Cl8 Cl 0.84431 0.74895 0.40582 1.00000
  Cl9 Cl 0.74895 0.40582 0.84431 1.00000
  Cl10 Cl 0.84477 0.31470 0.53657 1.00000
  Cl11 Cl 0.15569 0.25105 0.59418 1.00000
  Cl12 Cl 0.40582 0.84431 0.74895 1.00000
  Cl13 Cl 0.91825 0.07469 0.32415 1.00000
  Cl14 Cl 0.31470 0.53657 0.84477 1.00000
  Cl15 Cl 0.59418 0.15569 0.25105 1.00000
  Cl16 Cl 0.32415 0.91825 0.07469 1.00000
  Cl17 Cl 0.53657 0.84477 0.31470 1.00000
  Cl18 Cl 0.68530 0.46343 0.15523 1.00000
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