Rb2Ni(TeO3)2

Alexandria ALEX

Alex-ID: agm004576996 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2Ni(TeO3)2

Alex-ID

agm004576996

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

242.92

Å³

晶胞参数 a

5.5424

晶胞参数 b

7.2361

晶胞参数 c

8.4424

α 角

125.58

β 角

90.00

γ 角

112.52

组成

元素组成（原子分数）

组成信息

化学式

Rb2Ni(TeO3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.1311

eV/atom

形成能

-1.4672

eV/atom

校正后总能量

-59.8910

原始总能量

-53.5132

电子结构

间接带隙

2.3764

直接带隙

2.3987

费米能级态密度

0.0000

总磁矩

2.0000

μB

其他信息

原型 ID

AB2C2D6_633_spg12

分解产物

Ni2Te3O8 Ni3TeO6 Rb2TeO3 Ni

计算时间

2022-06-24 19:29:51.524335

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: agm004576996).

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

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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 agm004576996
data_agm004576996
_cell_length_a     5.54241
_cell_length_b     7.23612
_cell_length_c     8.44241
_cell_angle_alpha  125.58441
_cell_angle_beta   90.00000
_cell_angle_gamma  112.51764
_cell_volume       242.91756
_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 0.71012 0.42024 0.28906 1.00000
  Rb2 Rb 0.28988 0.57976 0.71094 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.07349 0.14699 0.83799 1.00000
  Te2 Te 0.92651 0.85301 0.16201 1.00000
  O1 O 0.89604 0.79207 0.70453 1.00000
  O2 O 0.16093 0.80165 0.27836 1.00000
  O3 O 0.35928 0.19835 0.72164 1.00000
  O4 O 0.83907 0.19835 0.72164 1.00000
  O5 O 0.64072 0.80165 0.27836 1.00000
  O6 O 0.10396 0.20793 0.29547 1.00000

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