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CuPdF6

Alexandria ALEX

Alex-ID: agm078014138 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
CuPdF6
Alex-ID
agm078014138
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
208.29
ų
晶胞参数 a
5.1267
Å
晶胞参数 b
5.4112
Å
晶胞参数 c
9.0800
Å
α 角
90.00
°
β 角
124.22
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CuPdF6
Cu
2.00 · 12.5%
Pd
2.00 · 12.5%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-1.6886
eV/atom
校正后总能量
-62.7703
eV
原始总能量
-62.7703
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0291
eV
费米能级态密度
9.5505
总磁矩
2.0016
μB

其他信息

原型 ID

ABC6_44_spg14

分解产物

CuPdF6

计算时间

2025-01-09 10:35:23

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: agm078014138).

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 agm078014138
data_agm078014138
_cell_length_a     5.12674
_cell_length_b     5.41117
_cell_length_c     9.08002
_cell_angle_alpha  90.00000
_cell_angle_beta   124.22092
_cell_angle_gamma  90.00000
_cell_volume       208.28551
_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 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  F1 F 0.24531 0.80964 0.06086 1.00000
  F2 F 0.75469 0.19036 0.93914 1.00000
  F3 F 0.75469 0.30964 0.43914 1.00000
  F4 F 0.24531 0.69036 0.56086 1.00000
  F5 F 0.87346 0.97206 0.25058 1.00000
  F6 F 0.12654 0.02794 0.74942 1.00000
  F7 F 0.12654 0.47206 0.24942 1.00000
  F8 F 0.87346 0.52794 0.75058 1.00000
  F9 F 0.62329 0.69243 0.93890 1.00000
  F10 F 0.37671 0.30757 0.06110 1.00000
  F11 F 0.37671 0.19243 0.56110 1.00000
  F12 F 0.62329 0.80757 0.43890 1.00000
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