SbSe3N2Cl7

Alexandria ALEX

Alex-ID: agm005288769 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SbSe3N2Cl7

Alex-ID

agm005288769

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

814.87

Å³

晶胞参数 a

7.4838

晶胞参数 b

7.3643

晶胞参数 c

16.0288

α 角

89.65

β 角

96.35

γ 角

111.75

组成

元素组成（原子分数）

组成信息

化学式

SbSe3N2Cl7

2.00 · 7.7%

6.00 · 23.1%

4.00 · 15.4%

14.00 · 53.8%

能量与稳定性

凸包上方能量

0.2098

eV/atom

形成能

-0.5475

eV/atom

校正后总能量

-92.7884

原始总能量

-92.7884

电子结构

间接带隙

1.6636

直接带隙

1.6782

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C3D7_41_spg1

分解产物

Se2N SeCl4 N2Cl SbCl3

计算时间

2023-05-10 18:46:20.409334

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: agm005288769).

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 agm005288769
data_agm005288769
_cell_length_a     7.48378
_cell_length_b     7.36432
_cell_length_c     16.02884
_cell_angle_alpha  89.65135
_cell_angle_beta   96.34585
_cell_angle_gamma  111.75477
_cell_volume       814.87109
_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
  Sb1 Sb 0.01763 0.89685 0.49727 1.00000
  Sb2 Sb 0.00741 0.98407 0.00225 1.00000
  Se1 Se 0.61740 0.18223 0.67199 1.00000
  Se2 Se 0.64822 0.66020 0.26126 1.00000
  Se3 Se 0.82704 0.48766 0.81614 1.00000
  Se4 Se 0.22629 0.57047 0.18688 1.00000
  Se5 Se 0.40411 0.47928 0.35669 1.00000
  Se6 Se 0.47398 0.30279 0.82748 1.00000
  N1 N 0.48152 0.70223 0.18642 1.00000
  N2 N 0.44258 0.13578 0.74593 1.00000
  N3 N 0.82128 0.36983 0.72089 1.00000
  N4 N 0.20480 0.46094 0.28383 1.00000
  Cl1 Cl 0.73982 0.66815 0.98342 1.00000
  Cl2 Cl 0.82139 0.55581 0.45372 1.00000
  Cl3 Cl 0.98347 0.02179 0.85184 1.00000
  Cl4 Cl 0.27582 0.29523 0.02151 1.00000
  Cl5 Cl 0.25771 0.78795 0.56863 1.00000
  Cl6 Cl 0.21088 0.23302 0.53771 1.00000
  Cl7 Cl 0.03519 0.94614 0.15289 1.00000
  Cl8 Cl 0.70355 0.39664 0.21198 1.00000
  Cl9 Cl 0.17162 0.92941 0.37047 1.00000
  Cl10 Cl 0.77155 0.99701 0.42329 1.00000
  Cl11 Cl 0.22811 0.82018 0.98966 1.00000
  Cl12 Cl 0.85737 0.85789 0.62176 1.00000
  Cl13 Cl 0.36551 0.53891 0.77668 1.00000
  Cl14 Cl 0.78442 0.14281 0.01551 1.00000

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