Dy6Hg2S3

Alexandria ALEX

Alex-ID: agm005603372 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy6Hg2S3

Alex-ID

agm005603372

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

281.98

Å³

晶胞参数 a

6.7064

晶胞参数 b

6.7057

晶胞参数 c

7.5988

α 角

81.27

β 角

72.33

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Dy6Hg2S3

6.00 · 54.5%

2.00 · 18.2%

3.00 · 27.3%

能量与稳定性

凸包上方能量

0.1145

eV/atom

形成能

-1.3476

eV/atom

校正后总能量

-55.5499

原始总能量

-53.5595

电子结构

间接带隙

0.0000

直接带隙

0.0819

费米能级态密度

6.0978

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_239_spg12

分解产物

Dy2Hg Dy6HgS4 DyHg

计算时间

2023-06-12 23:38:18.498111

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: agm005603372).

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 agm005603372
data_agm005603372
_cell_length_a     6.70641
_cell_length_b     6.70574
_cell_length_c     7.59881
_cell_angle_alpha  81.27128
_cell_angle_beta   72.33314
_cell_angle_gamma  59.99668
_cell_volume       281.97930
_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 0.41197 0.67454 0.77455 1.00000
  Dy2 Dy 0.73211 1.00000 0.78706 1.00000
  Dy3 Dy 0.08651 0.32546 0.77455 1.00000
  Dy4 Dy 0.26789 0.00000 0.21294 1.00000
  Dy5 Dy 0.58803 0.32546 0.22545 1.00000
  Dy6 Dy 0.91349 0.67454 0.22545 1.00000
  Hg1 Hg 0.16043 0.67915 0.50000 1.00000
  Hg2 Hg 0.83957 0.32085 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.32708 0.34585 0.00000 1.00000
  S3 S 0.67292 0.65415 1.00000 1.00000

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