Dy4S3N2

Alexandria ALEX

Alex-ID: agm005643760 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy4S3N2

Alex-ID

agm005643760

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

192.18

Å³

晶胞参数 a

3.8298

晶胞参数 b

6.7458

晶胞参数 c

7.9979

α 角

83.76

β 角

76.15

γ 角

73.51

组成

元素组成（原子分数）

组成信息

化学式

Dy4S3N2

4.00 · 44.4%

3.00 · 33.3%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2578

eV/atom

校正后总能量

-67.0227

原始总能量

-65.0323

电子结构

间接带隙

1.4108

直接带隙

1.4377

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_572_spg12

分解产物

Dy4S3N2

计算时间

2023-06-27 18:25:23.928692

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: agm005643760).

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 agm005643760
data_agm005643760
_cell_length_a     3.82979
_cell_length_b     6.74579
_cell_length_c     7.99788
_cell_angle_alpha  83.75972
_cell_angle_beta   76.14738
_cell_angle_gamma  73.50899
_cell_volume       192.17860
_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
  Dy1 Dy 0.75941 0.12938 0.35181 1.00000
  Dy2 Dy 0.24059 0.87062 0.64819 1.00000
  Dy3 Dy 0.43684 0.27192 0.85440 1.00000
  Dy4 Dy 0.56316 0.72808 0.14560 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.17253 0.43797 0.21698 1.00000
  S3 S 0.82747 0.56203 0.78302 1.00000
  N1 N 0.64409 0.07335 0.63846 1.00000
  N2 N 0.35591 0.92665 0.36154 1.00000

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