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ReF6

Alexandria ALEX

Alex-ID: agm071151397 · 空间群: P-1 (#2)

基础信息

化学式
ReF6
Alex-ID
agm071151397
元素数
2
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
233.01
ų
晶胞参数 a
5.5779
Å
晶胞参数 b
5.9241
Å
晶胞参数 c
7.5902
Å
α 角
79.75
°
β 角
75.57
°
γ 角
75.13
°

组成

元素组成(原子分数)
组成信息
化学式
ReF6
Re
2.00 · 14.3%
F
12.00 · 85.7%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-2.5098
eV/atom
校正后总能量
-77.0799
eV
原始总能量
-77.0799
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
15.4602
总磁矩
2.0008
μB

其他信息

原型 ID

AB6_127_spg2

分解产物

ReF6

计算时间

2024-11-11 04:21:22.276819

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: agm071151397).

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 agm071151397
data_agm071151397
_cell_length_a     5.57791
_cell_length_b     5.92411
_cell_length_c     7.59018
_cell_angle_alpha  79.75171
_cell_angle_beta   75.56560
_cell_angle_gamma  75.12789
_cell_volume       233.01134
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  F1 F 0.73329 0.66254 0.52395 1.00000
  F2 F 0.37967 0.46773 0.75445 1.00000
  F3 F 0.87314 0.85061 0.85848 1.00000
  F4 F 0.11722 0.70930 0.12888 1.00000
  F5 F 0.26671 0.33746 0.47605 1.00000
  F6 F 0.68973 0.03458 0.17032 1.00000
  F7 F 0.73799 0.21627 0.52147 1.00000
  F8 F 0.12686 0.14939 0.14152 1.00000
  F9 F 0.26201 0.78373 0.47853 1.00000
  F10 F 0.31027 0.96542 0.82968 1.00000
  F11 F 0.88278 0.29070 0.87112 1.00000
  F12 F 0.62033 0.53227 0.24555 1.00000
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