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CsCdNiSe2

Alexandria ALEX

Alex-ID: agm002297477 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
CsCdNiSe2
Alex-ID
agm002297477
元素数
4
位点数
10
空间群
Pmma (#51)
晶系
orthorhombic
体积
259.76
ų
晶胞参数 a
5.7929
Å
晶胞参数 b
5.6329
Å
晶胞参数 c
9.7521
Å
α 角
125.28
°
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
CsCdNiSe2
Cs
2.00 · 20.0%
Ni
2.00 · 20.0%
Se
4.00 · 40.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1927
eV/atom
形成能
-0.5277
eV/atom
校正后总能量
-34.3676
eV
原始总能量
-34.3676
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
5.4404
总磁矩
0.0049
μB

其他信息

原型 ID

ABCD2_43_spg51

分解产物

Cs2Cd3Se4 Cs2Ni3Se4 Ni

计算时间

2019-01-08 19:17:25

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: agm002297477).

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 agm002297477
data_agm002297477
_cell_length_a     5.79288
_cell_length_b     5.63288
_cell_length_c     9.75205
_cell_angle_alpha  125.28447
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.75755
_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 0.25610 0.75000 0.50000 1.00000
  Cs2 Cs 0.74390 0.25000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.78431 0.04814 0.79807 1.00000
  Se2 Se 0.78431 0.45186 0.20193 1.00000
  Se3 Se 0.21569 0.54814 0.79807 1.00000
  Se4 Se 0.21569 0.95186 0.20193 1.00000
  Cd1 Cd 0.61244 0.75000 0.00000 1.00000
  Cd2 Cd 0.38756 0.25000 0.00000 1.00000
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