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Dy3AsS2

Alexandria ALEX

Alex-ID: agm034970155 · 空间群: C2/m (#12)

基础信息

化学式
Dy3AsS2
Alex-ID
agm034970155
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
267.56
ų
晶胞参数 a
8.8938
Å
晶胞参数 b
8.8938
Å
晶胞参数 c
7.9466
Å
α 角
77.33
°
β 角
102.67
°
γ 角
154.10
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3AsS2
Dy
6.00 · 50.0%
As
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-2.0829
eV/atom
校正后总能量
-78.4262
eV
原始总能量
-75.7724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0905
eV
费米能级态密度
3.4612
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_32_spg12

分解产物

Dy4AsS3 Dy3As2S

计算时间

2025-03-02 03:43:11

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: agm034970155).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm034970155
data_agm034970155
_cell_length_a     8.89378
_cell_length_b     8.89378
_cell_length_c     7.94657
_cell_angle_alpha  77.33349
_cell_angle_beta   102.66651
_cell_angle_gamma  154.09616
_cell_volume       267.55632
_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 0.66740 0.33260 0.08034 1.00000
  Dy2 Dy 0.33372 0.66628 0.41397 1.00000
  Dy3 Dy 0.33260 0.66740 0.91966 1.00000
  Dy4 Dy 0.00125 0.99875 0.74973 1.00000
  Dy5 Dy 0.99875 0.00125 0.25027 1.00000
  Dy6 Dy 0.66628 0.33372 0.58603 1.00000
  As1 As 0.16546 0.83454 0.33157 1.00000
  As2 As 0.83454 0.16546 0.66843 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.16655 0.83345 0.83410 1.00000
  S4 S 0.83345 0.16655 0.16590 1.00000
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