Cs6MoN4

Alexandria ALEX

Alex-ID: agm005288428 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Cs6MoN4

Alex-ID

agm005288428

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

633.29

Å³

晶胞参数 a

8.9179

晶胞参数 b

8.9179

晶胞参数 c

7.9630

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

Cs6MoN4

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.2887

eV/atom

形成能

-0.0851

eV/atom

校正后总能量

-97.4311

原始总能量

-97.4311

电子结构

间接带隙

0.0107

直接带隙

0.0107

费米能级态密度

5.3851

总磁矩

0.0005

μB

其他信息

原型 ID

AB4C6_121_spg137

分解产物

Cs10(Mo2N5)3 Cs CsN2

计算时间

2023-05-09 02:29:38.129129

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: agm005288428).

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 agm005288428
data_agm005288428
_cell_length_a     8.91790
_cell_length_b     8.91790
_cell_length_c     7.96296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       633.28642
_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 0.50000 0.00000 0.73482 1.00000
  Cs2 Cs 0.00000 0.50000 0.76518 1.00000
  Cs3 Cs 0.00000 0.50000 0.26518 1.00000
  Cs4 Cs 0.50000 0.00000 0.23482 1.00000
  Cs5 Cs 0.21200 0.21200 0.50000 1.00000
  Cs6 Cs 0.78800 0.78800 0.50000 1.00000
  Cs7 Cs 0.71200 0.71200 0.00000 1.00000
  Cs8 Cs 0.28800 0.28800 0.00000 1.00000
  Cs9 Cs 0.21200 0.78800 0.50000 1.00000
  Cs10 Cs 0.78800 0.21200 0.50000 1.00000
  Cs11 Cs 0.71200 0.28800 0.00000 1.00000
  Cs12 Cs 0.28800 0.71200 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.31729 0.37272 1.00000
  N2 N 0.50000 0.68271 0.37272 1.00000
  N3 N 0.00000 0.81729 0.12728 1.00000
  N4 N 0.00000 0.18271 0.12728 1.00000
  N5 N 0.31729 0.50000 0.62728 1.00000
  N6 N 0.68271 0.50000 0.62728 1.00000
  N7 N 0.81729 0.00000 0.87272 1.00000
  N8 N 0.18271 0.00000 0.87272 1.00000

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