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CsNF3

Alexandria ALEX

Alex-ID: agm005751263 · 空间群: P2_1/c (#14)

基础信息

化学式
CsNF3
Alex-ID
agm005751263
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
404.57
ų
晶胞参数 a
6.4456
Å
晶胞参数 b
7.0035
Å
晶胞参数 c
8.9648
Å
α 角
90.00
°
β 角
91.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsNF3
Cs
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3809
eV/atom
形成能
-1.2751
eV/atom
校正后总能量
-77.7848
eV
原始总能量
-77.7848
eV

电子结构

间接带隙
0.4662
eV
直接带隙
0.4743
eV
费米能级态密度
-0.6091
总磁矩
3.9249
μB

其他信息

原型 ID

ABC3_5146_spg14

分解产物

CsNF NF3 CsF

计算时间

2023-07-05 02:49:15.017378

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: agm005751263).

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 agm005751263
data_agm005751263
_cell_length_a     6.44562
_cell_length_b     7.00351
_cell_length_c     8.96484
_cell_angle_alpha  90.00001
_cell_angle_beta   91.40831
_cell_angle_gamma  90.00000
_cell_volume       404.56831
_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 0.00244 0.52455 0.25188 1.00000
  Cs2 Cs 0.49756 0.02455 0.24812 1.00000
  Cs3 Cs 0.99756 0.47545 0.74812 1.00000
  Cs4 Cs 0.50244 0.97545 0.75188 1.00000
  N1 N 0.50512 0.57237 0.03319 1.00000
  N2 N 0.99488 0.07237 0.46681 1.00000
  N3 N 0.49488 0.42763 0.96681 1.00000
  N4 N 0.00512 0.92763 0.53319 1.00000
  F1 F 0.22486 0.73122 0.52259 1.00000
  F2 F 0.27514 0.23122 0.97741 1.00000
  F3 F 0.77514 0.26878 0.47741 1.00000
  F4 F 0.72486 0.76878 0.02259 1.00000
  F5 F 0.00482 0.94964 0.72779 1.00000
  F6 F 0.49518 0.44964 0.77221 1.00000
  F7 F 0.99518 0.05036 0.27221 1.00000
  F8 F 0.50482 0.55036 0.22779 1.00000
  F9 F 0.79047 0.77479 0.50279 1.00000
  F10 F 0.70953 0.27479 0.99721 1.00000
  F11 F 0.20953 0.22521 0.49721 1.00000
  F12 F 0.29047 0.72521 0.00279 1.00000
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