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In2CuF6

Alexandria ALEX

Alex-ID: agm097201685 · 空间群: Cm (#8)

基础信息

化学式
In2CuF6
Alex-ID
agm097201685
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
157.39
ų
晶胞参数 a
4.1891
Å
晶胞参数 b
4.1976
Å
晶胞参数 c
9.2849
Å
α 角
80.87
°
β 角
102.26
°
γ 角
89.67
°

组成

元素组成(原子分数)
组成信息
化学式
In2CuF6
In
2.00 · 22.2%
Cu
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2543
eV/atom
形成能
-2.2783
eV/atom
校正后总能量
-38.7271
eV
原始总能量
-38.7271
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
2.6464
总磁矩
0.4005
μB

其他信息

原型 ID

AB2C6_466_spg8

分解产物

InF3 Cu

计算时间

2025-04-06 22:23:11

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: agm097201685).

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 agm097201685
data_agm097201685
_cell_length_a     4.18909
_cell_length_b     4.19764
_cell_length_c     9.28486
_cell_angle_alpha  80.86641
_cell_angle_beta   102.25774
_cell_angle_gamma  89.66632
_cell_volume       157.39062
_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
  In1 In 0.77026 0.71682 0.18769 1.00000
  In2 In 0.97557 0.08146 0.57378 1.00000
  Cu1 Cu 0.58299 0.53096 0.80089 1.00000
  F1 F 0.65766 0.80256 0.95541 1.00000
  F2 F 0.88665 0.63207 0.42465 1.00000
  F3 F 0.51794 0.21844 0.66143 1.00000
  F4 F 0.27272 0.71466 0.19283 1.00000
  F5 F 0.06280 0.58897 0.75855 1.00000
  F6 F 0.77342 0.21406 0.19478 1.00000
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