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CsRbSeN

Alexandria ALEX

Alex-ID: agm002106830 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CsRbSeN
Alex-ID
agm002106830
元素数
4
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
314.19
ų
晶胞参数 a
6.7498
Å
晶胞参数 b
5.6371
Å
晶胞参数 c
9.4859
Å
α 角
90.00
°
β 角
119.48
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsRbSeN
Cs
2.00 · 25.0%
Se
2.00 · 25.0%
Rb
2.00 · 25.0%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6995
eV/atom
形成能
-0.1840
eV/atom
校正后总能量
-28.0061
eV
原始总能量
-28.0061
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0194
eV
费米能级态密度
5.0229
总磁矩
2.0093
μB

其他信息

原型 ID

ABCD_717_spg8

分解产物

Cs2SeN2 Rb2Se

计算时间

2021-11-14 22:08:41

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: agm002106830).

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 agm002106830
data_agm002106830
_cell_length_a     6.74981
_cell_length_b     5.63707
_cell_length_c     9.48588
_cell_angle_alpha  90.00000
_cell_angle_beta   119.48416
_cell_angle_gamma  90.00000
_cell_volume       314.18632
_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 0.97726 0.00000 0.19657 1.00000
  Cs2 Cs 0.97726 0.50000 0.69657 1.00000
  Se1 Se 0.66334 0.00000 0.44033 1.00000
  Se2 Se 0.66334 0.50000 0.94033 1.00000
  Rb1 Rb 0.44476 0.00000 0.69768 1.00000
  Rb2 Rb 0.44476 0.50000 0.19768 1.00000
  N1 N 0.97521 0.00000 0.53110 1.00000
  N2 N 0.97521 0.50000 0.03110 1.00000
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