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RbNiBr4

Alexandria ALEX

Alex-ID: agm002167948 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
RbNiBr4
Alex-ID
agm002167948
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
418.63
ų
晶胞参数 a
6.3521
Å
晶胞参数 b
7.3975
Å
晶胞参数 c
9.1702
Å
α 角
103.70
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbNiBr4
Ni
2.00 · 16.7%
Br
8.00 · 66.7%
Rb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0712
eV/atom
形成能
-0.7015
eV/atom
校正后总能量
-35.3037
eV
原始总能量
-35.3037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
22.3488
总磁矩
1.9999
μB

其他信息

原型 ID

ABC4_237_spg14

分解产物

Rb2NiBr6 NiBr2

计算时间

2018-06-14 15:13:33

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: agm002167948).

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 agm002167948
data_agm002167948
_cell_length_a     6.35210
_cell_length_b     7.39746
_cell_length_c     9.17016
_cell_angle_alpha  103.70384
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.63396
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.01618 0.25186 0.89009 1.00000
  Br2 Br 0.51618 0.24814 0.60991 1.00000
  Br3 Br 0.98382 0.74814 0.10991 1.00000
  Br4 Br 0.48382 0.75186 0.39009 1.00000
  Br5 Br 0.72057 0.87967 0.84410 1.00000
  Br6 Br 0.22057 0.62033 0.65590 1.00000
  Br7 Br 0.27943 0.12033 0.15590 1.00000
  Br8 Br 0.77943 0.37967 0.34410 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
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