DyY2S3

Alexandria ALEX

Alex-ID: agm014723944 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

DyY2S3

Alex-ID

agm014723944

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

508.56

Å³

晶胞参数 a

5.5330

晶胞参数 b

7.8342

晶胞参数 c

11.7323

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

DyY2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-2.3267

eV/atom

校正后总能量

-175.4890

原始总能量

-167.5275

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

10.9585

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2552_spg62

分解产物

Dy4YS5 DyY4S5

计算时间

2025-01-19 08:56:59

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: agm014723944).

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 agm014723944
data_agm014723944
_cell_length_a     5.53296
_cell_length_b     7.83423
_cell_length_c     11.73234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       508.55540
_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 0.25000 0.87487 0.58384 1.00000
  Dy2 Dy 0.25000 0.37487 0.91616 1.00000
  Dy3 Dy 0.75000 0.62513 0.08384 1.00000
  Dy4 Dy 0.75000 0.12513 0.41616 1.00000
  Y1 Y 0.25000 0.87505 0.24931 1.00000
  Y2 Y 0.25000 0.37505 0.25069 1.00000
  Y3 Y 0.25000 0.87520 0.91683 1.00000
  Y4 Y 0.25000 0.37520 0.58317 1.00000
  Y5 Y 0.75000 0.62480 0.41683 1.00000
  Y6 Y 0.75000 0.12480 0.08317 1.00000
  Y7 Y 0.75000 0.62495 0.74931 1.00000
  Y8 Y 0.75000 0.12495 0.75069 1.00000
  S1 S 0.25000 0.62400 0.08296 1.00000
  S2 S 0.25000 0.12400 0.41704 1.00000
  S3 S 0.25000 0.62605 0.41696 1.00000
  S4 S 0.25000 0.12605 0.08304 1.00000
  S5 S 0.25000 0.62503 0.75007 1.00000
  S6 S 0.25000 0.12503 0.74993 1.00000
  S7 S 0.75000 0.87497 0.25007 1.00000
  S8 S 0.75000 0.37497 0.24993 1.00000
  S9 S 0.75000 0.87395 0.91696 1.00000
  S10 S 0.75000 0.37395 0.58304 1.00000
  S11 S 0.75000 0.87600 0.58296 1.00000
  S12 S 0.75000 0.37600 0.91704 1.00000

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