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RbNbBr5

Alexandria ALEX

Alex-ID: agm005752789 · 空间群: C2/c (#15)

基础信息

化学式
RbNbBr5
Alex-ID
agm005752789
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
550.41
ų
晶胞参数 a
8.2453
Å
晶胞参数 b
8.2453
Å
晶胞参数 c
11.0547
Å
α 角
83.40
°
β 角
116.56
°
γ 角
123.68
°

组成

元素组成(原子分数)
组成信息
化学式
RbNbBr5
Rb
2.00 · 14.3%
Nb
2.00 · 14.3%
Br
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0784
eV/atom
形成能
-1.0674
eV/atom
校正后总能量
-53.7477
eV
原始总能量
-53.7477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
9.7500
总磁矩
2.0007
μB

其他信息

原型 ID

ABC5_339_spg15

分解产物

RbNb2Br9 Rb2NbBr6

计算时间

2023-07-13 21:14:58.913236

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: agm005752789).

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 agm005752789
data_agm005752789
_cell_length_a     8.24528
_cell_length_b     8.24528
_cell_length_c     11.05467
_cell_angle_alpha  83.40430
_cell_angle_beta   116.56081
_cell_angle_gamma  123.67606
_cell_volume       550.40689
_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 0.76453 0.51453 0.25000 1.00000
  Rb2 Rb 0.23547 0.48547 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.73733 0.91673 0.09685 1.00000
  Br2 Br 0.17003 0.88959 0.53879 1.00000
  Br3 Br 0.68012 0.35952 0.59685 1.00000
  Br4 Br 0.32000 0.07000 0.25000 1.00000
  Br5 Br 0.85080 0.63124 0.96121 1.00000
  Br6 Br 0.14920 0.36876 0.03879 1.00000
  Br7 Br 0.68000 0.93000 0.75000 1.00000
  Br8 Br 0.31988 0.64048 0.40315 1.00000
  Br9 Br 0.82997 0.11041 0.46121 1.00000
  Br10 Br 0.26267 0.08327 0.90315 1.00000
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