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Na2CuF5

Alexandria ALEX

Alex-ID: agm075774174 · 空间群: C2/c (#15)

基础信息

化学式
Na2CuF5
Alex-ID
agm075774174
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
226.71
ų
晶胞参数 a
5.7467
Å
晶胞参数 b
5.7467
Å
晶胞参数 c
8.0061
Å
α 角
71.56
°
β 角
108.44
°
γ 角
111.92
°

组成

元素组成(原子分数)
组成信息
化学式
Na2CuF5
Na
4.00 · 25.0%
Cu
2.00 · 12.5%
F
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0228
eV/atom
形成能
-2.3849
eV/atom
校正后总能量
-65.9601
eV
原始总能量
-65.9601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0543
eV
费米能级态密度
7.2015
总磁矩
1.9858
μB

其他信息

原型 ID

AB2C5_5_spg15

分解产物

Na3CuF6 NaCuF4

计算时间

2025-01-09 09:31:03

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: agm075774174).

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 agm075774174
data_agm075774174
_cell_length_a     5.74674
_cell_length_b     5.74674
_cell_length_c     8.00615
_cell_angle_alpha  71.55938
_cell_angle_beta   108.44062
_cell_angle_gamma  111.92256
_cell_volume       226.71020
_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 0.36974 0.75726 0.88324 1.00000
  Na2 Na 0.63026 0.24274 0.11676 1.00000
  Na3 Na 0.75726 0.36974 0.61676 1.00000
  Na4 Na 0.24274 0.63026 0.38324 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  F1 F 0.67364 0.76421 0.50058 1.00000
  F2 F 0.32636 0.23579 0.49942 1.00000
  F3 F 0.76421 0.67364 0.99942 1.00000
  F4 F 0.23579 0.32636 0.00058 1.00000
  F5 F 0.86134 0.28460 0.39575 1.00000
  F6 F 0.13866 0.71540 0.60425 1.00000
  F7 F 0.28460 0.86134 0.10425 1.00000
  F8 F 0.71540 0.13866 0.89575 1.00000
  F9 F 0.96968 0.96968 0.25000 1.00000
  F10 F 0.03032 0.03032 0.75000 1.00000
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