Mo(S2N)2

Alexandria ALEX

Alex-ID: agm005254576 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Mo(S2N)2

Alex-ID

agm005254576

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

656.01

Å³

晶胞参数 a

4.4668

晶胞参数 b

8.6847

晶胞参数 c

16.9106

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

Mo(S2N)2

4.00 · 14.3%

16.00 · 57.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.7273

eV/atom

形成能

-0.0527

eV/atom

校正后总能量

-174.4590

原始总能量

-163.8436

电子结构

间接带隙

0.0000

直接带隙

0.2589

费米能级态密度

10.9242

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2460_spg62

分解产物

SN MoS2

计算时间

2023-05-12 03:38:43.194022

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: agm005254576).

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 agm005254576
data_agm005254576
_cell_length_a     4.46682
_cell_length_b     8.68470
_cell_length_c     16.91059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       656.01287
_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
  Mo1 Mo 0.25000 0.65619 0.47801 1.00000
  Mo2 Mo 0.25000 0.15619 0.02199 1.00000
  Mo3 Mo 0.75000 0.34381 0.52199 1.00000
  Mo4 Mo 0.75000 0.84381 0.97801 1.00000
  S1 S 0.52333 0.73756 0.36775 1.00000
  S2 S 0.97667 0.23756 0.13225 1.00000
  S3 S 0.02333 0.26244 0.63225 1.00000
  S4 S 0.47667 0.76244 0.86775 1.00000
  S5 S 0.47667 0.26244 0.63225 1.00000
  S6 S 0.02333 0.76244 0.86775 1.00000
  S7 S 0.97667 0.73756 0.36775 1.00000
  S8 S 0.52333 0.23756 0.13225 1.00000
  S9 S 0.25000 0.84453 0.55937 1.00000
  S10 S 0.25000 0.34453 0.94063 1.00000
  S11 S 0.75000 0.15547 0.44063 1.00000
  S12 S 0.75000 0.65547 0.05937 1.00000
  S13 S 0.25000 0.36546 0.37026 1.00000
  S14 S 0.25000 0.86546 0.12974 1.00000
  S15 S 0.75000 0.63454 0.62974 1.00000
  S16 S 0.75000 0.13454 0.87026 1.00000
  N1 N 0.25000 0.19934 0.34973 1.00000
  N2 N 0.25000 0.69934 0.15027 1.00000
  N3 N 0.75000 0.80066 0.65027 1.00000
  N4 N 0.75000 0.30066 0.84973 1.00000
  N5 N 0.25000 0.91051 0.02712 1.00000
  N6 N 0.25000 0.41051 0.47288 1.00000
  N7 N 0.75000 0.08949 0.97288 1.00000
  N8 N 0.75000 0.58949 0.52712 1.00000

获取直接链接