CoB2F8

Alexandria ALEX

Alex-ID: agm005961200 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CoB2F8

Alex-ID

agm005961200

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

305.04

Å³

晶胞参数 a

6.9178

晶胞参数 b

7.1998

晶胞参数 c

7.8137

α 角

73.93

β 角

63.73

γ 角

61.29

组成

元素组成（原子分数）

组成信息

化学式

CoB2F8

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0037

eV/atom

形成能

-2.9222

eV/atom

校正后总能量

-127.9742

原始总能量

-124.2262

电子结构

间接带隙

3.4144

直接带隙

3.4144

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C8_13_spg15

分解产物

BF3 CoF2

计算时间

2023-09-24 20:05:19

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: agm005961200).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005961200
data_agm005961200
_cell_length_a     6.91777
_cell_length_b     7.19979
_cell_length_c     7.81367
_cell_angle_alpha  73.93135
_cell_angle_beta   63.72556
_cell_angle_gamma  61.28747
_cell_volume       305.03665
_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 0.00075 0.75000 0.25000 1.00000
  Co2 Co 0.99925 0.25000 0.75000 1.00000
  B1 B 0.83963 0.86526 0.96219 1.00000
  B2 B 0.33292 0.36526 0.46219 1.00000
  B3 B 0.66708 0.63474 0.53781 1.00000
  B4 B 0.16037 0.13474 0.03781 1.00000
  F1 F 0.43800 0.71893 0.55671 1.00000
  F2 F 0.11346 0.98112 0.19657 1.00000
  F3 F 0.72939 0.96695 0.13711 1.00000
  F4 F 0.25425 0.20473 0.47581 1.00000
  F5 F 0.27061 0.03305 0.86289 1.00000
  F6 F 0.93479 0.29527 0.02419 1.00000
  F7 F 0.74575 0.79527 0.52419 1.00000
  F8 F 0.16655 0.46695 0.63711 1.00000
  F9 F 0.06521 0.70473 0.97581 1.00000
  F10 F 0.71364 0.78107 0.94329 1.00000
  F11 F 0.70885 0.48112 0.69657 1.00000
  F12 F 0.29115 0.51888 0.30343 1.00000
  F13 F 0.28636 0.21893 0.05671 1.00000
  F14 F 0.83345 0.53305 0.36289 1.00000
  F15 F 0.56200 0.28107 0.44329 1.00000
  F16 F 0.88654 0.01888 0.80343 1.00000

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