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CoSn2(OF)6

Alexandria ALEX

Alex-ID: agm005286593 · 空间群: P-1 (#2)

基础信息

化学式
CoSn2(OF)6
Alex-ID
agm005286593
元素数
4
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
240.49
ų
晶胞参数 a
6.0705
Å
晶胞参数 b
5.9181
Å
晶胞参数 c
6.9570
Å
α 角
96.72
°
β 角
104.19
°
γ 角
86.32
°

组成

元素组成(原子分数)
组成信息
化学式
CoSn2(OF)6
Co
1.00 · 6.7%
Sn
2.00 · 13.3%
O
6.00 · 40.0%
F
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1231
eV/atom
形成能
-1.7996
eV/atom
校正后总能量
-80.3957
eV
原始总能量
-74.3079
eV

电子结构

间接带隙
1.2150
eV
直接带隙
1.3152
eV
费米能级态密度
-0.0045
总磁矩
6.9687
μB

其他信息

原型 ID

AB2C6D6_61_spg2

分解产物

CoSnF6 SnF4 CoO8 SnO2

计算时间

2023-05-07 04:58:04.612356

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: agm005286593).

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 agm005286593
data_agm005286593
_cell_length_a     6.07051
_cell_length_b     5.91813
_cell_length_c     6.95698
_cell_angle_alpha  96.71850
_cell_angle_beta   104.18688
_cell_angle_gamma  86.31865
_cell_volume       240.48631
_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 0.00000 0.00000 1.00000
  Sn1 Sn 0.80037 0.52927 0.64916 1.00000
  Sn2 Sn 0.19963 0.47073 0.35084 1.00000
  O1 O 0.43090 0.13191 0.84148 1.00000
  O2 O 0.56910 0.86809 0.15852 1.00000
  O3 O 0.26874 0.00437 0.79631 1.00000
  O4 O 0.73126 0.99563 0.20369 1.00000
  O5 O 0.16770 0.16869 0.22090 1.00000
  O6 O 0.83230 0.83131 0.77910 1.00000
  F1 F 0.84873 0.32101 0.86593 1.00000
  F2 F 0.15127 0.67899 0.13407 1.00000
  F3 F 0.13230 0.40836 0.62899 1.00000
  F4 F 0.86770 0.59164 0.37101 1.00000
  F5 F 0.58448 0.30686 0.47675 1.00000
  F6 F 0.41552 0.69314 0.52325 1.00000
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