CsPH5C2SN3O4

Alexandria ALEX

Alex-ID: agm006255142 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsPH5C2SN3O4

Alex-ID

agm006255142

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

506.19

Å³

晶胞参数 a

6.7201

晶胞参数 b

7.0038

晶胞参数 c

11.4782

α 角

84.26

β 角

71.29

γ 角

82.36

组成

元素组成（原子分数）

组成信息

化学式

CsPH5C2SN3O4

2.00 · 5.9%

10.00 · 29.4%

4.00 · 11.8%

2.00 · 5.9%

6.00 · 17.6%

8.00 · 23.5%

能量与稳定性

凸包上方能量

0.0534

eV/atom

形成能

-1.2156

eV/atom

校正后总能量

-218.7917

原始总能量

-211.8464

电子结构

间接带隙

3.8825

直接带隙

3.9317

费米能级态密度

0.0000

总磁矩

0.1047

μB

其他信息

原型 ID

ABCD2E3F4G5_0_spg2

分解产物

CsS3 Cs2S5 P3H30N7O12 HCNO H3C3N5 CsPO3 C

计算时间

2025-03-04 23:47:24

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: agm006255142).

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 agm006255142
data_agm006255142
_cell_length_a     6.72009
_cell_length_b     7.00384
_cell_length_c     11.47816
_cell_angle_alpha  84.26112
_cell_angle_beta   71.28623
_cell_angle_gamma  82.36057
_cell_volume       506.18701
_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
  Cs1 Cs 0.68218 0.15994 0.33217 1.00000
  Cs2 Cs 0.31782 0.84006 0.66783 1.00000
  P1 P 0.27260 0.73311 0.27382 1.00000
  P2 P 0.72740 0.26689 0.72618 1.00000
  H1 H 0.47658 0.92469 0.10489 1.00000
  H2 H 0.52342 0.07531 0.89511 1.00000
  H3 H 0.16860 0.41342 0.30777 1.00000
  H4 H 0.83140 0.58658 0.69223 1.00000
  H5 H 0.90930 0.35312 0.01812 1.00000
  H6 H 0.09070 0.64688 0.98188 1.00000
  H7 H 0.92463 0.79813 0.49988 1.00000
  H8 H 0.07537 0.20187 0.50012 1.00000
  H9 H 0.14170 0.08156 0.38311 1.00000
  H10 H 0.85830 0.91844 0.61689 1.00000
  C1 C 0.11441 0.51636 0.14639 1.00000
  C2 C 0.88559 0.48364 0.85361 1.00000
  C3 C 0.28992 0.80042 0.03202 1.00000
  C4 C 0.71008 0.19958 0.96798 1.00000
  S1 S 0.50248 0.67239 0.34620 1.00000
  S2 S 0.49752 0.32761 0.65380 1.00000
  N1 N 0.36604 0.82523 0.12533 1.00000
  N2 N 0.63396 0.17477 0.87467 1.00000
  N3 N 0.18905 0.53004 0.24226 1.00000
  N4 N 0.81095 0.46996 0.75774 1.00000
  N5 N 0.15242 0.66073 0.05250 1.00000
  N6 N 0.84758 0.33927 0.94750 1.00000
  O1 O 0.08072 0.86463 0.34360 1.00000
  O2 O 0.91928 0.13537 0.65640 1.00000
  O3 O 0.01859 0.37875 0.13955 1.00000
  O4 O 0.98141 0.62125 0.86045 1.00000
  O5 O 0.65886 0.10574 0.06984 1.00000
  O6 O 0.34114 0.89426 0.93016 1.00000
  O7 O 0.16387 0.20373 0.41236 1.00000
  O8 O 0.83613 0.79627 0.58764 1.00000

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