CsThSi(CN2)4

Alexandria ALEX

Alex-ID: agm011041981 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

CsThSi(CN2)4

Alex-ID

agm011041981

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

258.03

Å³

晶胞参数 a

7.0225

晶胞参数 b

7.0225

晶胞参数 c

7.0225

α 角

103.93

β 角

103.93

γ 角

121.23

组成

元素组成（原子分数）

组成信息

化学式

CsThSi(CN2)4

1.00 · 6.7%

4.00 · 26.7%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0374

eV/atom

形成能

-0.6413

eV/atom

校正后总能量

-123.8369

原始总能量

-123.8369

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.7853

总磁矩

0.0018

μB

其他信息

原型 ID

ABCD4E8_1_spg82

分解产物

Th2CN4 CsN6 Cs2CN2 Si3N4 C

计算时间

2024-06-27 06:40:53.190120

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: agm011041981).

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 agm011041981
data_agm011041981
_cell_length_a     7.02247
_cell_length_b     7.02247
_cell_length_c     7.02247
_cell_angle_alpha  103.93130
_cell_angle_beta   103.93130
_cell_angle_gamma  121.23057
_cell_volume       258.03064
_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 0.25000 0.75000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  C1 C 0.59898 0.18413 0.01746 1.00000
  C2 C 0.81587 0.83333 0.41485 1.00000
  C3 C 0.41848 0.40102 0.58515 1.00000
  C4 C 0.16667 0.58152 0.98254 1.00000
  N1 N 0.28771 0.26599 0.39335 1.00000
  N2 N 0.77000 0.77152 0.21354 1.00000
  N3 N 0.22848 0.44202 0.99848 1.00000
  N4 N 0.44355 0.23000 0.00152 1.00000
  N5 N 0.10564 0.71229 0.97828 1.00000
  N6 N 0.73401 0.12736 0.02172 1.00000
  N7 N 0.55798 0.55645 0.78646 1.00000
  N8 N 0.87264 0.89436 0.60665 1.00000

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