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CsLi(NF4)2

Alexandria ALEX

Alex-ID: agm004875649 · 空间群: C2/m (#12)

基础信息

化学式
CsLi(NF4)2
Alex-ID
agm004875649
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
185.43
ų
晶胞参数 a
6.3710
Å
晶胞参数 b
5.3802
Å
晶胞参数 c
7.4683
Å
α 角
70.51
°
β 角
64.75
°
γ 角
53.70
°

组成

元素组成(原子分数)
组成信息
化学式
CsLi(NF4)2
Cs
1.00 · 8.3%
Li
1.00 · 8.3%
N
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1547
eV/atom
形成能
-1.4641
eV/atom
校正后总能量
-47.6086
eV
原始总能量
-47.6086
eV

电子结构

间接带隙
2.3912
eV
直接带隙
2.3972
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_446_spg2

分解产物

CsLiF2 NF3

计算时间

2023-01-01 22:26:11.798785

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: agm004875649).

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 agm004875649
data_agm004875649
_cell_length_a     6.37097
_cell_length_b     5.38017
_cell_length_c     7.46828
_cell_angle_alpha  70.51055
_cell_angle_beta   64.75210
_cell_angle_gamma  53.69535
_cell_volume       185.43121
_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 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  N1 N 0.32605 0.15282 0.19507 1.00000
  N2 N 0.67395 0.84718 0.80493 1.00000
  F1 F 0.83917 0.68127 0.64039 1.00000
  F2 F 0.71225 0.61459 0.96091 1.00000
  F3 F 0.16083 0.31873 0.35961 1.00000
  F4 F 0.28775 0.38541 0.03909 1.00000
  F5 F 0.64746 0.08713 0.20668 1.00000
  F6 F 0.35254 0.91287 0.79332 1.00000
  F7 F 0.05873 0.08713 0.20668 1.00000
  F8 F 0.94127 0.91287 0.79332 1.00000
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