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RbTh2TaO8

Alexandria ALEX

Alex-ID: agm004901643 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbTh2TaO8
Alex-ID
agm004901643
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
194.32
ų
晶胞参数 a
4.8453
Å
晶胞参数 b
4.8555
Å
晶胞参数 c
8.2839
Å
α 角
87.10
°
β 角
87.16
°
γ 角
91.52
°

组成

元素组成（原子分数）
组成信息
化学式
RbTh2TaO8
Rb
1.00 · 8.3%
Th
2.00 · 16.7%
Ta
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2383
eV/atom
形成能
-3.2735
eV/atom
校正后总能量
-106.6128
eV
原始总能量
-100.9945
eV

电子结构

间接带隙
3.4920
eV
直接带隙
3.4920
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_492_spg2

分解产物

Rb2Ta4O11 RbTaO3 RbO4 ThO2

计算时间

2023-01-06 00:58:39.762568

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: agm004901643).

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 agm004901643
data_agm004901643
_cell_length_a     4.84527
_cell_length_b     4.85551
_cell_length_c     8.28392
_cell_angle_alpha  87.10431
_cell_angle_beta   87.16429
_cell_angle_gamma  91.52372
_cell_volume       194.31987
_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
  Th1 Th 0.45503 0.45605 0.78569 1.00000
  Th2 Th 0.54497 0.54395 0.21431 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13766 0.75359 0.18147 1.00000
  O2 O 0.70804 0.71079 0.96877 1.00000
  O3 O 0.75651 0.13900 0.18198 1.00000
  O4 O 0.86234 0.24641 0.81853 1.00000
  O5 O 0.29196 0.28921 0.03123 1.00000
  O6 O 0.24349 0.86100 0.81802 1.00000
  O7 O 0.60787 0.61215 0.50415 1.00000
  O8 O 0.39213 0.38785 0.49585 1.00000
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