PC2S2N3

Alexandria ALEX

Alex-ID: agm005289151 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PC2S2N3

Alex-ID

agm005289151

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

736.96

Å³

晶胞参数 a

8.4789

晶胞参数 b

8.8195

晶胞参数 c

10.4924

α 角

98.98

β 角

104.85

γ 角

97.54

组成

元素组成（原子分数）

组成信息

化学式

PC2S2N3

4.00 · 12.5%

8.00 · 25.0%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.1395

eV/atom

形成能

-0.2153

eV/atom

校正后总能量

-230.7694

原始总能量

-225.4617

电子结构

间接带隙

3.3717

直接带隙

3.3942

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3_132_spg2

分解产物

CS14 P3N5 C SN

计算时间

2024-10-20 12:15:41

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: agm005289151).

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 agm005289151
data_agm005289151
_cell_length_a     8.47886
_cell_length_b     8.81945
_cell_length_c     10.49237
_cell_angle_alpha  98.97737
_cell_angle_beta   104.84807
_cell_angle_gamma  97.54499
_cell_volume       736.96366
_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
  P1 P 0.05745 0.27881 0.43292 1.00000
  P2 P 0.05760 0.46357 0.69506 1.00000
  P3 P 0.94240 0.53643 0.30494 1.00000
  P4 P 0.94255 0.72119 0.56708 1.00000
  C1 C 0.80482 0.03710 0.27569 1.00000
  C2 C 0.19518 0.96290 0.72431 1.00000
  C3 C 0.59735 0.44670 0.19629 1.00000
  C4 C 0.06403 0.71357 0.14418 1.00000
  C5 C 0.38358 0.23148 0.47073 1.00000
  C6 C 0.93597 0.28643 0.85582 1.00000
  C7 C 0.40265 0.55330 0.80371 1.00000
  C8 C 0.61642 0.76852 0.52927 1.00000
  S1 S 0.86595 0.15170 0.91721 1.00000
  S2 S 0.13405 0.84830 0.08279 1.00000
  S3 S 0.42469 0.75998 0.48607 1.00000
  S4 S 0.57531 0.24002 0.51393 1.00000
  S5 S 0.34871 0.06938 0.83125 1.00000
  S6 S 0.40417 0.42104 0.15918 1.00000
  S7 S 0.65129 0.93062 0.16875 1.00000
  S8 S 0.59583 0.57896 0.84082 1.00000
  N1 N 0.74677 0.46104 0.22200 1.00000
  N2 N 0.03937 0.40056 0.33788 1.00000
  N3 N 0.95530 0.68052 0.41883 1.00000
  N4 N 0.23419 0.21861 0.43453 1.00000
  N5 N 0.01055 0.60349 0.18674 1.00000
  N6 N 0.04470 0.31948 0.58117 1.00000
  N7 N 0.92462 0.11421 0.36161 1.00000
  N8 N 0.07538 0.88579 0.63839 1.00000
  N9 N 0.76581 0.78139 0.56547 1.00000
  N10 N 0.96063 0.59944 0.66212 1.00000
  N11 N 0.25323 0.53896 0.77800 1.00000
  N12 N 0.98945 0.39651 0.81326 1.00000

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