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Cr2SnF8

Alexandria ALEX

Alex-ID: agm005996587 · 空间群: C2/m (#12)

基础信息

化学式
Cr2SnF8
Alex-ID
agm005996587
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
160.29
ų
晶胞参数 a
4.0546
Å
晶胞参数 b
7.5281
Å
晶胞参数 c
6.4593
Å
α 角
125.61
°
β 角
89.50
°
γ 角
89.92
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2SnF8
Cr
2.00 · 18.2%
Sn
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1302
eV/atom
形成能
-2.7908
eV/atom
校正后总能量
-65.3126
eV
原始总能量
-61.2866
eV

电子结构

间接带隙
1.1083
eV
直接带隙
1.5016
eV
费米能级态密度
-0.0021
总磁矩
5.9867
μB

其他信息

原型 ID

AB2C8_545_spg12

分解产物

CrF3 Cr2Sn3F12

计算时间

2023-10-15 15:01:06.275037

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: agm005996587).

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 agm005996587
data_agm005996587
_cell_length_a     4.05459
_cell_length_b     7.52806
_cell_length_c     6.45930
_cell_angle_alpha  125.60661
_cell_angle_beta   89.49828
_cell_angle_gamma  89.91801
_cell_volume       160.28509
_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
  Cr1 Cr 0.25299 0.38129 0.76276 1.00000
  Cr2 Cr 0.74701 0.61871 0.23722 1.00000
  Sn1 Sn 0.00000 0.00000 0.99999 1.00000
  F1 F 0.24805 0.58299 0.16547 1.00000
  F2 F 0.75195 0.41701 0.83449 1.00000
  F3 F 0.74785 0.85832 0.21276 1.00000
  F4 F 0.25614 0.20318 0.40786 1.00000
  F5 F 0.25071 0.64427 0.78501 1.00000
  F6 F 0.25214 0.14169 0.78723 1.00000
  F7 F 0.74386 0.79681 0.59211 1.00000
  F8 F 0.74929 0.35573 0.21499 1.00000
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