SNF

Alexandria ALEX

Alex-ID: agm005237253 · 空间群: P-42_1c (#114)

Alexandria Database API

基础信息

化学式

SNF

Alex-ID

agm005237253

元素数

位点数

空间群

P-42_1c (#114)

晶系

tetragonal

体积

419.46

Å³

晶胞参数 a

9.6095

晶胞参数 b

9.6095

晶胞参数 c

4.5425

α 角

90.00

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

SNF

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.2723

eV/atom

形成能

-0.8104

eV/atom

校正后总能量

-127.4546

原始总能量

-122.1469

电子结构

间接带隙

3.4573

直接带隙

3.4749

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC_95_spg114

分解产物

SN SF4 N2

计算时间

2023-05-09 20:26:02.816594

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: agm005237253).

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 agm005237253
data_agm005237253
_cell_length_a     9.60952
_cell_length_b     9.60952
_cell_length_c     4.54245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.46278
_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
  S1 S 0.47719 0.29625 0.42462 1.00000
  S2 S 0.52281 0.70375 0.42462 1.00000
  S3 S 0.70375 0.47719 0.57538 1.00000
  S4 S 0.29625 0.52281 0.57538 1.00000
  S5 S 0.79625 0.97719 0.92462 1.00000
  S6 S 0.97719 0.20375 0.07538 1.00000
  S7 S 0.02281 0.79625 0.07538 1.00000
  S8 S 0.20375 0.02281 0.92462 1.00000
  N1 N 0.38705 0.62463 0.34868 1.00000
  N2 N 0.61295 0.37537 0.34868 1.00000
  N3 N 0.37537 0.38705 0.65132 1.00000
  N4 N 0.88705 0.87537 0.15132 1.00000
  N5 N 0.87537 0.11295 0.84868 1.00000
  N6 N 0.12463 0.88705 0.84868 1.00000
  N7 N 0.11295 0.12463 0.15132 1.00000
  N8 N 0.62463 0.61295 0.65132 1.00000
  F1 F 0.31746 0.98297 0.18860 1.00000
  F2 F 0.68254 0.01703 0.18860 1.00000
  F3 F 0.98297 0.68254 0.81140 1.00000
  F4 F 0.48297 0.81746 0.68860 1.00000
  F5 F 0.18254 0.48297 0.31140 1.00000
  F6 F 0.81746 0.51703 0.31140 1.00000
  F7 F 0.01703 0.31746 0.81140 1.00000
  F8 F 0.51703 0.18254 0.68860 1.00000

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