DyEr3S4

Alexandria ALEX

Alex-ID: agm006018748 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

DyEr3S4

Alex-ID

agm006018748

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

164.38

Å³

晶胞参数 a

3.8406

晶胞参数 b

6.7297

晶胞参数 c

6.7297

α 角

109.09

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

DyEr3S4

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0126

eV/atom

形成能

-2.2929

eV/atom

校正后总能量

-53.1452

原始总能量

-50.4913

电子结构

间接带隙

0.0000

直接带隙

0.0070

费米能级态密度

4.8109

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C4_8_spg65

分解产物

Dy4ErS5 DyEr4S5

计算时间

2023-10-06 11:42:29.430154

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: agm006018748).

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 agm006018748
data_agm006018748
_cell_length_a     3.84060
_cell_length_b     6.72974
_cell_length_c     6.72974
_cell_angle_alpha  109.08606
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.37677
_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
  S1 S 0.00000 0.25269 0.25269 1.00000
  S2 S 0.50000 0.74865 0.25135 1.00000
  S3 S 0.00000 0.74731 0.74731 1.00000
  S4 S 0.50000 0.25135 0.74865 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000

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