C2Se(SN)2

Alexandria ALEX

Alex-ID: agm005253769 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

C2Se(SN)2

Alex-ID

agm005253769

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

653.82

Å³

晶胞参数 a

4.7251

晶胞参数 b

10.0970

晶胞参数 c

13.7043

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

C2Se(SN)2

8.00 · 28.6%

4.00 · 14.3%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.3503

eV/atom

形成能

0.1220

eV/atom

校正后总能量

-180.9755

原始总能量

-175.6678

电子结构

间接带隙

2.1880

直接带隙

2.3476

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2_128_spg62

分解产物

SeN SeS7 C SN

计算时间

2023-05-11 05:11:09.845186

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: agm005253769).

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 agm005253769
data_agm005253769
_cell_length_a     4.72508
_cell_length_b     10.09699
_cell_length_c     13.70435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       653.82224
_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
  C1 C 0.97440 0.71073 0.38380 1.00000
  C2 C 0.02560 0.28927 0.88380 1.00000
  C3 C 0.52560 0.21073 0.11620 1.00000
  C4 C 0.47440 0.78927 0.88380 1.00000
  C5 C 0.97440 0.71073 0.11620 1.00000
  C6 C 0.02560 0.28927 0.61620 1.00000
  C7 C 0.52560 0.21073 0.38380 1.00000
  C8 C 0.47440 0.78927 0.61620 1.00000
  Se1 Se 0.45124 0.02820 0.75000 1.00000
  Se2 Se 0.95124 0.47180 0.25000 1.00000
  Se3 Se 0.04876 0.52820 0.75000 1.00000
  Se4 Se 0.54876 0.97180 0.25000 1.00000
  S1 S 0.33275 0.07171 0.37694 1.00000
  S2 S 0.83275 0.42829 0.62306 1.00000
  S3 S 0.16725 0.57171 0.12306 1.00000
  S4 S 0.66725 0.92829 0.87694 1.00000
  S5 S 0.66725 0.92829 0.62306 1.00000
  S6 S 0.16725 0.57171 0.37694 1.00000
  S7 S 0.83275 0.42829 0.87694 1.00000
  S8 S 0.33275 0.07171 0.12306 1.00000
  N1 N 0.15396 0.18982 0.88983 1.00000
  N2 N 0.84604 0.81018 0.38983 1.00000
  N3 N 0.34604 0.68982 0.61017 1.00000
  N4 N 0.34604 0.68982 0.88983 1.00000
  N5 N 0.84604 0.81018 0.11017 1.00000
  N6 N 0.15396 0.18982 0.61017 1.00000
  N7 N 0.65396 0.31018 0.38983 1.00000
  N8 N 0.65396 0.31018 0.11017 1.00000

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