Cs2NiH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006308697 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2NiH4(SeO5)2

Alex-ID

agm006308697

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

291.73

Å³

晶胞参数 a

5.6214

晶胞参数 b

7.5002

晶胞参数 c

8.0719

α 角

65.78

β 角

72.29

γ 角

74.58

组成

元素组成（原子分数）

组成信息

化学式

Cs2NiH4(SeO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0063

eV/atom

形成能

-1.4664

eV/atom

校正后总能量

-104.8813

原始总能量

-95.6944

电子结构

间接带隙

3.3728

直接带隙

3.3970

费米能级态密度

0.0000

总磁矩

1.9589

μB

其他信息

原型 ID

AB2C2D4E10_8_spg2

分解产物

Cs3H(SeO4)2 CsNi2H3(SeO5)2 Cs2NiH12(SeO7)2

计算时间

2024-02-21 05:28:03

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: agm006308697).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006308697
data_agm006308697
_cell_length_a     5.62138
_cell_length_b     7.50022
_cell_length_c     8.07195
_cell_angle_alpha  65.77942
_cell_angle_beta   72.28716
_cell_angle_gamma  74.58043
_cell_volume       291.73057
_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 0.28022 0.55645 0.73887 1.00000
  Cs2 Cs 0.71978 0.44355 0.26113 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85369 0.81082 0.36646 1.00000
  H2 H 0.14631 0.18918 0.63354 1.00000
  H3 H 0.14724 0.78652 0.29395 1.00000
  H4 H 0.85276 0.21348 0.70605 1.00000
  Se1 Se 0.36788 0.08962 0.21857 1.00000
  Se2 Se 0.63212 0.91038 0.78143 1.00000
  O1 O 0.16182 0.16958 0.07747 1.00000
  O2 O 0.83818 0.83042 0.92253 1.00000
  O3 O 0.64857 0.15873 0.08710 1.00000
  O4 O 0.35143 0.84127 0.91290 1.00000
  O5 O 0.39512 0.84291 0.32570 1.00000
  O6 O 0.60488 0.15709 0.67430 1.00000
  O7 O 0.25945 0.21024 0.36644 1.00000
  O8 O 0.74055 0.78976 0.63356 1.00000
  O9 O 0.98826 0.77774 0.26702 1.00000
  O10 O 0.01174 0.22226 0.73298 1.00000

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