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RbNb2Tl2O7

Alexandria ALEX

Alex-ID: agm004589481 · 空间群: C2/m (#12)

基础信息

化学式
RbNb2Tl2O7
Alex-ID
agm004589481
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
186.11
ų
晶胞参数 a
4.1514
Å
晶胞参数 b
4.1514
Å
晶胞参数 c
10.9469
Å
α 角
83.34
°
β 角
83.34
°
γ 角
88.62
°

组成

元素组成(原子分数)
组成信息
化学式
RbNb2Tl2O7
Rb
1.00 · 8.3%
Nb
2.00 · 16.7%
Tl
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1167
eV/atom
形成能
-2.2803
eV/atom
校正后总能量
-87.9112
eV
原始总能量
-82.9952
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
4.3784
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_174_spg139

分解产物

NbTlO3 RbNbO3 NbTl3O4 Tl2O3

计算时间

2022-06-26 03:05:14.593442

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: agm004589481).

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 agm004589481
data_agm004589481
_cell_length_a     4.15138
_cell_length_b     4.15138
_cell_length_c     10.94685
_cell_angle_alpha  83.34479
_cell_angle_beta   83.34479
_cell_angle_gamma  88.61612
_cell_volume       186.11283
_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 0.00000 1.00000
  Nb1 Nb 0.59224 0.59224 0.81089 1.00000
  Nb2 Nb 0.40776 0.40776 0.18911 1.00000
  Tl1 Tl 0.80717 0.80717 0.39912 1.00000
  Tl2 Tl 0.19283 0.19283 0.60088 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.41617 0.41617 0.37171 1.00000
  O3 O 0.58383 0.58383 0.62829 1.00000
  O4 O 0.95394 0.44932 0.19088 1.00000
  O5 O 0.44932 0.95394 0.19088 1.00000
  O6 O 0.55068 0.04606 0.80912 1.00000
  O7 O 0.04606 0.55068 0.80912 1.00000
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