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EuCuF5

Alexandria ALEX

Alex-ID: agm077633745 · 空间群: C2/c (#15)

基础信息

化学式
EuCuF5
Alex-ID
agm077633745
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
216.04
ų
晶胞参数 a
5.6474
Å
晶胞参数 b
5.6474
Å
晶胞参数 c
7.9251
Å
α 角
69.44
°
β 角
110.56
°
γ 角
108.56
°

组成

元素组成(原子分数)
组成信息
化学式
EuCuF5
Eu
2.00 · 14.3%
Cu
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.9764
eV/atom
校正后总能量
-84.6167
eV
原始总能量
-84.6167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
30.0310
总磁矩
15.2163
μB

其他信息

原型 ID

ABC5_5_spg15

分解产物

EuF3 CuF2

计算时间

2025-01-09 09:31:55

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: agm077633745).

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 agm077633745
data_agm077633745
_cell_length_a     5.64745
_cell_length_b     5.64745
_cell_length_c     7.92513
_cell_angle_alpha  69.44033
_cell_angle_beta   110.55967
_cell_angle_gamma  108.55565
_cell_volume       216.04339
_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
  Eu1 Eu 0.55122 0.55122 0.75000 1.00000
  Eu2 Eu 0.44878 0.44878 0.25000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.68388 0.70966 0.02686 1.00000
  F2 F 0.31612 0.29034 0.97314 1.00000
  F3 F 0.70966 0.68388 0.47314 1.00000
  F4 F 0.29034 0.31612 0.52686 1.00000
  F5 F 0.79438 0.25126 0.88213 1.00000
  F6 F 0.20562 0.74874 0.11787 1.00000
  F7 F 0.25126 0.79438 0.61787 1.00000
  F8 F 0.74874 0.20562 0.38213 1.00000
  F9 F 0.08430 0.08430 0.25000 1.00000
  F10 F 0.91570 0.91570 0.75000 1.00000
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