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Cs5NiO4

Alexandria ALEX

Alex-ID: agm006109366 · 空间群: Pmmn (#59)

基础信息

化学式
Cs5NiO4
Alex-ID
agm006109366
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
575.60
ų
晶胞参数 a
7.5338
Å
晶胞参数 b
9.3158
Å
晶胞参数 c
8.2013
Å
α 角
90.00
°
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
Cs5NiO4
Cs
10.00 · 50.0%
Ni
2.00 · 10.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-1.1152
eV/atom
校正后总能量
-82.1025
eV
原始总能量
-72.1562
eV

电子结构

间接带隙
1.2446
eV
直接带隙
1.2446
eV
费米能级态密度
-0.0062
总磁矩
6.1821
μB

其他信息

原型 ID

AB4C5_587_spg59

分解产物

Cs3O4 Cs8Ni3O8 Cs2O

计算时间

2023-10-19 17:23:36

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: agm006109366).

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 agm006109366
data_agm006109366
_cell_length_a     7.53378
_cell_length_b     9.31583
_cell_length_c     8.20130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       575.59522
_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 0.74249 0.20477 0.25213 1.00000
  Cs2 Cs 0.74249 0.20477 0.74787 1.00000
  Cs3 Cs 0.09927 0.00000 0.50000 1.00000
  Cs4 Cs 0.74249 0.79523 0.25213 1.00000
  Cs5 Cs 0.74249 0.79523 0.74787 1.00000
  Cs6 Cs 0.25751 0.70477 0.24787 1.00000
  Cs7 Cs 0.25751 0.70477 0.75213 1.00000
  Cs8 Cs 0.90073 0.50000 0.00000 1.00000
  Cs9 Cs 0.25751 0.29523 0.75213 1.00000
  Cs10 Cs 0.25751 0.29523 0.24787 1.00000
  Ni1 Ni 0.15653 0.00000 0.00000 1.00000
  Ni2 Ni 0.84347 0.50000 0.50000 1.00000
  O1 O 0.02480 0.17907 0.00000 1.00000
  O2 O 0.29149 0.00000 0.19692 1.00000
  O3 O 0.29149 0.00000 0.80308 1.00000
  O4 O 0.02480 0.82093 0.00000 1.00000
  O5 O 0.97520 0.67907 0.50000 1.00000
  O6 O 0.70851 0.50000 0.30308 1.00000
  O7 O 0.70851 0.50000 0.69692 1.00000
  O8 O 0.97520 0.32093 0.50000 1.00000
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