Rb2MgNb2(TeO6)2

Alexandria ALEX

Alex-ID: agm005277018 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2MgNb2(TeO6)2

Alex-ID

agm005277018

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

299.06

Å³

晶胞参数 a

7.3683

晶胞参数 b

7.3683

晶胞参数 c

7.6289

α 角

61.01

β 角

61.01

γ 角

60.79

组成

元素组成（原子分数）

组成信息

化学式

Rb2MgNb2(TeO6)2

2.00 · 10.5%

1.00 · 5.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.2575

eV/atom

形成能

-2.1615

eV/atom

校正后总能量

-130.5201

原始总能量

-122.0927

电子结构

间接带隙

0.0000

直接带隙

0.1189

费米能级态密度

3.7205

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E12_14_spg12

分解产物

Mg2Te3O8 RbNbTeO6 Mg3TeO6 RbNbO3

计算时间

2023-05-07 22:56:05.759945

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: agm005277018).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005277018
data_agm005277018
_cell_length_a     7.36833
_cell_length_b     7.36833
_cell_length_c     7.62891
_cell_angle_alpha  61.01169
_cell_angle_beta   61.01169
_cell_angle_gamma  60.78727
_cell_volume       299.05747
_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 0.82370 0.82370 0.52081 1.00000
  Rb2 Rb 0.17630 0.17630 0.47919 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  O1 O 0.84489 0.84489 0.93356 1.00000
  O2 O 0.44382 0.44382 0.30102 1.00000
  O3 O 0.81828 0.43384 0.31316 1.00000
  O4 O 0.42088 0.82711 0.92126 1.00000
  O5 O 0.82711 0.42088 0.92126 1.00000
  O6 O 0.43384 0.81828 0.31316 1.00000
  O7 O 0.15511 0.15511 0.06644 1.00000
  O8 O 0.55618 0.55618 0.69898 1.00000
  O9 O 0.18172 0.56616 0.68684 1.00000
  O10 O 0.57912 0.17289 0.07874 1.00000
  O11 O 0.17289 0.57912 0.07874 1.00000
  O12 O 0.56616 0.18172 0.68684 1.00000

获取直接链接