导航

HEAS Data Platform · 材料科学计算数据库

CeSnF7

Alexandria ALEX

Alex-ID: agm024203344 · 空间群: P2_1 (#4)

基础信息

化学式
CeSnF7
Alex-ID
agm024203344
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
308.22
ų
晶胞参数 a
5.9650
Å
晶胞参数 b
6.2325
Å
晶胞参数 c
8.5098
Å
α 角
76.97
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeSnF7
Ce
2.00 · 11.1%
Sn
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0174
eV/atom
形成能
-3.5270
eV/atom
校正后总能量
-103.2468
eV
原始总能量
-103.2468
eV

电子结构

间接带隙
0.0262
eV
直接带隙
0.0641
eV
费米能级态密度
11.9751
总磁矩
2.0187
μB

其他信息

原型 ID

ABC7_80_spg2

分解产物

Ce3SnF15 SnF3

计算时间

2024-08-26 01:46:56.708211

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: agm024203344).

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 agm024203344
data_agm024203344
_cell_length_a     5.96499
_cell_length_b     6.23250
_cell_length_c     8.50977
_cell_angle_alpha  76.97338
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.22411
_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
  Ce1 Ce 0.75439 0.15810 0.80919 1.00000
  Ce2 Ce 0.25439 0.84190 0.19081 1.00000
  Sn1 Sn 0.76079 0.31244 0.27531 1.00000
  Sn2 Sn 0.26079 0.68756 0.72469 1.00000
  F1 F 0.46031 0.04200 0.98500 1.00000
  F2 F 0.96031 0.95800 0.01500 1.00000
  F3 F 0.50079 0.45730 0.73530 1.00000
  F4 F 0.00079 0.54270 0.26470 1.00000
  F5 F 0.75733 0.27752 0.51497 1.00000
  F6 F 0.25733 0.72248 0.48503 1.00000
  F7 F 0.03325 0.44191 0.74658 1.00000
  F8 F 0.53325 0.55809 0.25342 1.00000
  F9 F 0.50635 0.91457 0.70170 1.00000
  F10 F 0.00635 0.08543 0.29830 1.00000
  F11 F 0.51960 0.08298 0.29558 1.00000
  F12 F 0.01960 0.91702 0.70442 1.00000
  F13 F 0.76906 0.36098 0.03464 1.00000
  F14 F 0.26906 0.63902 0.96536 1.00000
获取直接链接