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NaCu2F4

Alexandria ALEX

Alex-ID: agm096474009 · 空间群: P-1 (#2)

基础信息

化学式
NaCu2F4
Alex-ID
agm096474009
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
99.82
ų
晶胞参数 a
3.1718
Å
晶胞参数 b
5.5188
Å
晶胞参数 c
5.8135
Å
α 角
83.24
°
β 角
98.87
°
γ 角
92.28
°

组成

元素组成(原子分数)
组成信息
化学式
NaCu2F4
Na
1.00 · 14.3%
Cu
2.00 · 28.6%
F
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0891
eV/atom
形成能
-1.9437
eV/atom
校正后总能量
-28.9267
eV
原始总能量
-28.9267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0540
eV
费米能级态密度
4.1918
总磁矩
1.0001
μB

其他信息

原型 ID

AB2C4_179_spg10

分解产物

Na3Cu5F12 Cu

计算时间

2025-04-10 18:12:24

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: agm096474009).

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 agm096474009
data_agm096474009
_cell_length_a     3.17178
_cell_length_b     5.51881
_cell_length_c     5.81350
_cell_angle_alpha  83.24260
_cell_angle_beta   98.87107
_cell_angle_gamma  92.28034
_cell_volume       99.82187
_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
  Na1 Na 0.99999 0.99974 0.49997 1.00000
  Cu1 Cu 0.00026 0.00020 0.99992 1.00000
  Cu2 Cu 0.50003 0.50019 0.00019 1.00000
  F1 F 0.42746 0.86596 0.25130 1.00000
  F2 F 0.00482 0.31973 0.17000 1.00000
  F3 F 0.99490 0.68033 0.83007 1.00000
  F4 F 0.57255 0.13385 0.74854 1.00000
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