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CuPdF4

Alexandria ALEX

Alex-ID: agm003734331 · 空间群: P2_1/c (#14)

基础信息

化学式
CuPdF4
Alex-ID
agm003734331
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
166.85
ų
晶胞参数 a
4.5502
Å
晶胞参数 b
5.4472
Å
晶胞参数 c
7.5782
Å
α 角
117.34
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CuPdF4
Cu
2.00 · 16.7%
Pd
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-1.6144
eV/atom
校正后总能量
-49.4426
eV
原始总能量
-49.4426
eV

电子结构

间接带隙
0.0787
eV
直接带隙
0.1403
eV
费米能级态密度
5.5842
总磁矩
2.0738
μB

其他信息

原型 ID

ABC4_56_spg14

分解产物

PdF2 CuF2

计算时间

2022-04-21 23:00:16.218790

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: agm003734331).

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 agm003734331
data_agm003734331
_cell_length_a     4.55021
_cell_length_b     5.44721
_cell_length_c     7.57817
_cell_angle_alpha  117.33994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.85092
_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
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  F1 F 0.80599 0.22239 0.37928 1.00000
  F2 F 0.30599 0.27761 0.12072 1.00000
  F3 F 0.19401 0.77761 0.62072 1.00000
  F4 F 0.69401 0.72239 0.87928 1.00000
  F5 F 0.67979 0.71621 0.38782 1.00000
  F6 F 0.17979 0.78379 0.11218 1.00000
  F7 F 0.32021 0.28379 0.61218 1.00000
  F8 F 0.82021 0.21621 0.88782 1.00000
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