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CSN2

Alexandria ALEX

Alex-ID: agm005256340 · 空间群: P2_1/c (#14)

基础信息

化学式
CSN2
Alex-ID
agm005256340
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
310.54
ų
晶胞参数 a
4.4178
Å
晶胞参数 b
5.1276
Å
晶胞参数 c
13.9640
Å
α 角
79.03
°
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
CSN2
C
4.00 · 25.0%
S
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.6945
eV/atom
形成能
0.5058
eV/atom
校正后总能量
-108.9318
eV
原始总能量
-106.2780
eV

电子结构

间接带隙
2.4805
eV
直接带隙
2.5845
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8701_spg14

分解产物

SN C N2

计算时间

2023-05-07 04:24:17.584549

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: agm005256340).

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 agm005256340
data_agm005256340
_cell_length_a     4.41783
_cell_length_b     5.12761
_cell_length_c     13.96396
_cell_angle_alpha  79.02684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.54131
_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 0.81692 0.86493 0.90829 1.00000
  C2 C 0.31692 0.13507 0.59171 1.00000
  C3 C 0.18308 0.13507 0.09171 1.00000
  C4 C 0.68308 0.86493 0.40829 1.00000
  S1 S 0.93669 0.07527 0.80146 1.00000
  S2 S 0.43669 0.92473 0.69854 1.00000
  S3 S 0.06331 0.92473 0.19854 1.00000
  S4 S 0.56331 0.07527 0.30146 1.00000
  N1 N 0.14283 0.83607 0.76430 1.00000
  N2 N 0.64283 0.16393 0.73570 1.00000
  N3 N 0.85717 0.16393 0.23570 1.00000
  N4 N 0.35717 0.83607 0.26430 1.00000
  N5 N 0.73245 0.75523 0.98475 1.00000
  N6 N 0.23245 0.24477 0.51525 1.00000
  N7 N 0.26755 0.24477 0.01525 1.00000
  N8 N 0.76755 0.75523 0.48475 1.00000
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