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Cs2NiBr4

Alexandria ALEX

Alex-ID: agm017137959 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs2NiBr4
Alex-ID
agm017137959
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
309.02
ų
晶胞参数 a
7.4595
Å
晶胞参数 b
7.4595
Å
晶胞参数 c
7.4595
Å
α 角
115.89
°
β 角
115.89
°
γ 角
97.27
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2NiBr4
Cs
2.00 · 28.6%
Ni
1.00 · 14.3%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-1.1577
eV/atom
校正后总能量
-22.2920
eV
原始总能量
-22.2920
eV

电子结构

间接带隙
0.4741
eV
直接带隙
0.4741
eV
费米能级态密度
0.4288
总磁矩
0.1577
μB

其他信息

原型 ID

AB2C4_34_spg121

分解产物

CsNiBr3 CsBr

计算时间

2025-04-18 19:17:21

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: agm017137959).

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 agm017137959
data_agm017137959
_cell_length_a     7.45952
_cell_length_b     7.45952
_cell_length_c     7.45952
_cell_angle_alpha  115.89396
_cell_angle_beta   115.89396
_cell_angle_gamma  97.27236
_cell_volume       309.02412
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.21035 0.78965 0.00000 1.00000
  Br2 Br 0.78965 0.21035 0.00000 1.00000
  Br3 Br 0.21035 0.21035 0.42070 1.00000
  Br4 Br 0.78965 0.78965 0.57930 1.00000
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