CoSn(OF)6

Alexandria ALEX

Alex-ID: agm005246508 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CoSn(OF)6

Alex-ID

agm005246508

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

388.16

Å³

晶胞参数 a

7.2192

晶胞参数 b

8.5854

晶胞参数 c

8.0484

α 角

91.60

β 角

121.56

γ 角

109.37

组成

元素组成（原子分数）

组成信息

化学式

CoSn(OF)6

2.00 · 7.1%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.7324

eV/atom

形成能

-0.9005

eV/atom

校正后总能量

-124.0115

原始总能量

-111.8360

电子结构

间接带隙

0.5321

直接带隙

0.5726

费米能级态密度

-0.1761

总磁矩

22.0002

μB

其他信息

原型 ID

ABC6D6_55_spg2

分解产物

Co(OF)2 SnO2F5 SnF4 CoO8

计算时间

2023-05-12 06:38:49.701256

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: agm005246508).

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 agm005246508
data_agm005246508
_cell_length_a     7.21918
_cell_length_b     8.58535
_cell_length_c     8.04836
_cell_angle_alpha  91.60479
_cell_angle_beta   121.56209
_cell_angle_gamma  109.37088
_cell_volume       388.16197
_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 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.25000 0.75001 1.00000
  Sn2 Sn 0.50000 0.75000 0.24999 1.00000
  O1 O 0.22772 0.52318 0.45969 1.00000
  O2 O 0.77228 0.47682 0.54031 1.00000
  O3 O 0.77231 0.97687 0.04034 1.00000
  O4 O 0.22769 0.02313 0.95966 1.00000
  O5 O 0.81932 0.53260 0.25189 1.00000
  O6 O 0.18068 0.46740 0.74811 1.00000
  O7 O 0.07636 0.21424 0.10812 1.00000
  O8 O 0.92364 0.78576 0.89188 1.00000
  O9 O 0.81932 0.03261 0.75190 1.00000
  O10 O 0.18068 0.96739 0.24810 1.00000
  O11 O 0.07629 0.71423 0.60810 1.00000
  O12 O 0.92371 0.28577 0.39190 1.00000
  F1 F 0.16822 0.16746 0.68395 1.00000
  F2 F 0.83178 0.83254 0.31605 1.00000
  F3 F 0.83179 0.33252 0.81609 1.00000
  F4 F 0.16821 0.66748 0.18391 1.00000
  F5 F 0.36956 0.22476 0.45531 1.00000
  F6 F 0.63044 0.77524 0.54469 1.00000
  F7 F 0.51927 0.49022 0.77467 1.00000
  F8 F 0.48073 0.50978 0.22533 1.00000
  F9 F 0.48072 0.00977 0.72536 1.00000
  F10 F 0.51928 0.99023 0.27464 1.00000
  F11 F 0.63045 0.27522 0.04473 1.00000
  F12 F 0.36955 0.72478 0.95527 1.00000

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