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DyYS

Alexandria ALEX

Alex-ID: agm005657948 · 空间群: Pnma (#62)

基础信息

化学式
DyYS
Alex-ID
agm005657948
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
313.29
ų
晶胞参数 a
3.8084
Å
晶胞参数 b
6.6287
Å
晶胞参数 c
12.4102
Å
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
DyYS
Dy
4.00 · 33.3%
Y
4.00 · 33.3%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0632
eV/atom
形成能
-1.5004
eV/atom
校正后总能量
-78.7821
eV
原始总能量
-76.1282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0549
eV
费米能级态密度
9.1036
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC_138_spg62

分解产物

Y4S3 Dy2Y2S3 Dy

计算时间

2023-06-18 12:21:36.750515

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: agm005657948).

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 agm005657948
data_agm005657948
_cell_length_a     3.80845
_cell_length_b     6.62867
_cell_length_c     12.41019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.29454
_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 0.24285 0.49598 1.00000
  Dy2 Dy 0.25000 0.25715 0.99598 1.00000
  Dy3 Dy 0.75000 0.75715 0.50402 1.00000
  Dy4 Dy 0.75000 0.74285 0.00402 1.00000
  Y1 Y 0.75000 0.08082 0.74892 1.00000
  Y2 Y 0.75000 0.41918 0.24892 1.00000
  Y3 Y 0.25000 0.91918 0.25108 1.00000
  Y4 Y 0.25000 0.58082 0.75108 1.00000
  S1 S 0.75000 0.08612 0.12262 1.00000
  S2 S 0.75000 0.41388 0.62262 1.00000
  S3 S 0.25000 0.91388 0.87738 1.00000
  S4 S 0.25000 0.58612 0.37738 1.00000
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