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CoHF5

Alexandria ALEX

Alex-ID: agm007357559 · 空间群: C2/m (#12)

基础信息

化学式
CoHF5
Alex-ID
agm007357559
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
280.33
ų
晶胞参数 a
7.0793
Å
晶胞参数 b
7.0793
Å
晶胞参数 c
6.7877
Å
α 角
79.49
°
β 角
79.49
°
γ 角
118.17
°

组成

元素组成(原子分数)
组成信息
化学式
CoHF5
Co
2.00 · 14.3%
H
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-1.8592
eV/atom
校正后总能量
-60.9612
eV
原始总能量
-57.2132
eV

电子结构

间接带隙
0.9799
eV
直接带隙
1.1220
eV
费米能级态密度
-0.0142
总磁矩
5.9716
μB

其他信息

原型 ID

ABC5_1800_spg2

分解产物

CoF4 HF

计算时间

2024-03-26 11:35:13.435384

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: agm007357559).

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 agm007357559
data_agm007357559
_cell_length_a     7.07931
_cell_length_b     7.07931
_cell_length_c     6.78774
_cell_angle_alpha  79.48864
_cell_angle_beta   79.48864
_cell_angle_gamma  118.17473
_cell_volume       280.32735
_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
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85548 0.85548 0.69998 1.00000
  H2 H 0.14452 0.14452 0.30002 1.00000
  F1 F 0.27292 0.27292 0.88901 1.00000
  F2 F 0.72708 0.72708 0.11099 1.00000
  F3 F 0.85916 0.14084 0.00000 1.00000
  F4 F 0.64076 0.35924 0.00000 1.00000
  F5 F 0.33255 0.33255 0.27746 1.00000
  F6 F 0.00184 0.00184 0.30084 1.00000
  F7 F 0.66745 0.66745 0.72254 1.00000
  F8 F 0.99816 0.99816 0.69916 1.00000
  F9 F 0.35924 0.64076 0.00000 1.00000
  F10 F 0.14084 0.85916 0.00000 1.00000
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