Dy6CoHg5

Alexandria ALEX

Alex-ID: agm006136012 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Dy6CoHg5

Alex-ID

agm006136012

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

293.16

Å³

晶胞参数 a

5.1498

晶胞参数 b

7.4170

晶胞参数 c

8.9009

α 角

65.37

β 角

73.27

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy6CoHg5

1.00 · 8.3%

5.00 · 41.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0202

eV/atom

形成能

-0.3919

eV/atom

校正后总能量

-41.2538

原始总能量

-41.2538

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.6183

总磁矩

0.0018

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Dy2Co2Hg Dy4CoHg DyHg

计算时间

2023-08-24 19:32:18.597362

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: agm006136012).

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

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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 agm006136012
data_agm006136012
_cell_length_a     5.14981
_cell_length_b     7.41703
_cell_length_c     8.90088
_cell_angle_alpha  65.37429
_cell_angle_beta   73.27384
_cell_angle_gamma  89.99961
_cell_volume       293.16236
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.68173 0.18141 0.63717 1.00000
  Hg2 Hg 0.33378 0.33402 0.33212 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66622 0.66598 0.66788 1.00000
  Hg5 Hg 0.31827 0.81859 0.36283 1.00000
  Dy1 Dy 0.84418 0.61058 0.31123 1.00000
  Dy2 Dy 0.84416 0.07821 0.31128 1.00000
  Dy3 Dy 0.50001 0.77462 0.99998 1.00000
  Dy4 Dy 0.49999 0.22538 0.00002 1.00000
  Dy5 Dy 0.15584 0.92179 0.68872 1.00000
  Dy6 Dy 0.15582 0.38942 0.68877 1.00000

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