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RbBa2Ni2F9

Alexandria ALEX

Alex-ID: agm005225788 · 空间群: R3m (#160)

基础信息

化学式
RbBa2Ni2F9
Alex-ID
agm005225788
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
211.40
ų
晶胞参数 a
7.8537
Å
晶胞参数 b
7.8537
Å
晶胞参数 c
7.8537
Å
α 角
43.89
°
β 角
43.89
°
γ 角
43.89
°

组成

元素组成(原子分数)
组成信息
化学式
RbBa2Ni2F9
Rb
1.00 · 7.1%
Ba
2.00 · 14.3%
Ni
2.00 · 14.3%
F
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0215
eV/atom
形成能
-3.1280
eV/atom
校正后总能量
-72.9578
eV
原始总能量
-68.6298
eV

电子结构

间接带隙
4.9580
eV
直接带隙
5.0018
eV
费米能级态密度
0.0000
总磁矩
3.9985
μB

其他信息

原型 ID

AB2C2D9_3_spg160

分解产物

BaNi2F6 RbNiF3 BaF2

计算时间

2022-12-12 10:14:02.200992

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: agm005225788).

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 agm005225788
data_agm005225788
_cell_length_a     7.85371
_cell_length_b     7.85371
_cell_length_c     7.85371
_cell_angle_alpha  43.88719
_cell_angle_beta   43.88719
_cell_angle_gamma  43.88719
_cell_volume       211.40068
_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 0.21336 0.21336 0.21336 1.00000
  Ba1 Ba 0.99893 0.99893 0.99893 1.00000
  Ba2 Ba 0.79374 0.79374 0.79374 1.00000
  Ni1 Ni 0.38959 0.38959 0.38959 1.00000
  Ni2 Ni 0.60668 0.60668 0.60668 1.00000
  F1 F 0.26795 0.77238 0.26795 1.00000
  F2 F 0.77238 0.26795 0.26795 1.00000
  F3 F 0.26795 0.26795 0.77238 1.00000
  F4 F 0.73198 0.22085 0.73198 1.00000
  F5 F 0.22085 0.73198 0.73198 1.00000
  F6 F 0.73198 0.73198 0.22085 1.00000
  F7 F 0.99282 0.50589 0.50589 1.00000
  F8 F 0.50589 0.50589 0.99282 1.00000
  F9 F 0.50589 0.99282 0.50589 1.00000
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