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Rb4Ta3O10

Alexandria ALEX

Alex-ID: agm008296560 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Rb4Ta3O10
Alex-ID
agm008296560
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
259.18
ų
晶胞参数 a
15.9161
Å
晶胞参数 b
15.9161
Å
晶胞参数 c
15.9161
Å
α 角
165.31
°
β 角
165.31
°
γ 角
20.83
°

组成

元素组成（原子分数）
组成信息
化学式
Rb4Ta3O10
Rb
4.00 · 23.5%
Ta
3.00 · 17.6%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0760
eV/atom
形成能
-2.8053
eV/atom
校正后总能量
-136.6998
eV
原始总能量
-129.6769
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.1196
总磁矩
-0.4096
μB

其他信息

原型 ID

A3B4C10_3_spg139

分解产物

RbTaO3 Rb8Ta6O19 RbO4

计算时间

2024-05-03 05:34:51.382972

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: agm008296560).

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 agm008296560
data_agm008296560
_cell_length_a     15.91612
_cell_length_b     15.91612
_cell_length_c     15.91612
_cell_angle_alpha  165.31196
_cell_angle_beta   165.31196
_cell_angle_gamma  20.82971
_cell_volume       259.17896
_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 0.56695 0.56695 0.00000 1.00000
  Rb2 Rb 0.43305 0.43305 0.00000 1.00000
  Rb3 Rb 0.29297 0.29297 0.00000 1.00000
  Rb4 Rb 0.70703 0.70703 0.00000 1.00000
  Ta1 Ta 0.13566 0.13566 0.00000 1.00000
  Ta2 Ta 0.86434 0.86434 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13201 0.63201 0.50000 1.00000
  O2 O 0.06385 0.06385 0.00000 1.00000
  O3 O 0.63201 0.13201 0.50000 1.00000
  O4 O 0.86799 0.36799 0.50000 1.00000
  O5 O 0.36799 0.86799 0.50000 1.00000
  O6 O 0.93615 0.93615 0.00000 1.00000
  O7 O 0.19511 0.19511 0.00000 1.00000
  O8 O 0.80489 0.80489 0.00000 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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