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CsN2F

Alexandria ALEX

Alex-ID: agm005709700 · 空间群: C2/m (#12)

基础信息

化学式
CsN2F
Alex-ID
agm005709700
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
234.10
ų
晶胞参数 a
9.2514
Å
晶胞参数 b
4.1002
Å
晶胞参数 c
7.1546
Å
α 角
74.13
°
β 角
82.01
°
γ 角
63.76
°

组成

元素组成(原子分数)
组成信息
化学式
CsN2F
Cs
2.00 · 25.0%
N
4.00 · 50.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0029
eV/atom
形成能
-1.5673
eV/atom
校正后总能量
-48.9020
eV
原始总能量
-48.9020
eV

电子结构

间接带隙
2.7449
eV
直接带隙
2.8636
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9248_spg15

分解产物

CsN2F

计算时间

2023-07-13 04:21:11.121576

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: agm005709700).

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 agm005709700
data_agm005709700
_cell_length_a     9.25145
_cell_length_b     4.10015
_cell_length_c     7.15457
_cell_angle_alpha  74.12652
_cell_angle_beta   82.01013
_cell_angle_gamma  63.76324
_cell_volume       234.09595
_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 0.00000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  N1 N 0.81527 0.95382 0.96104 1.00000
  N2 N 0.18473 0.04618 0.03896 1.00000
  N3 N 0.68955 0.05145 0.02081 1.00000
  N4 N 0.31045 0.94855 0.97919 1.00000
  F1 F 0.24985 0.74968 0.50083 1.00000
  F2 F 0.75015 0.25032 0.49917 1.00000
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