Dy6Hg3N

Alexandria ALEX

Alex-ID: agm003580907 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Dy6Hg3N

Alex-ID

agm003580907

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

516.89

Å³

晶胞参数 a

6.5115

晶胞参数 b

7.9442

晶胞参数 c

10.0222

α 角

90.00

β 角

85.58

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy6Hg3N

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1223

eV/atom

形成能

-0.5631

eV/atom

校正后总能量

-84.5781

原始总能量

-84.5781

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

21.8060

总磁矩

0.0074

μB

其他信息

原型 ID

AB3C6_272_spg14

分解产物

Dy2Hg Dy3HgN DyHg

计算时间

2022-03-30 08:10:01.499813

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: agm003580907).

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 agm003580907
data_agm003580907
_cell_length_a     6.51153
_cell_length_b     7.94418
_cell_length_c     10.02218
_cell_angle_alpha  90.00000
_cell_angle_beta   85.58254
_cell_angle_gamma  90.00000
_cell_volume       516.89462
_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 0.68154 0.14533 0.94764 1.00000
  Dy2 Dy 0.61913 0.22133 0.56473 1.00000
  Dy3 Dy 0.65076 0.44999 0.27649 1.00000
  Dy4 Dy 0.34924 0.55001 0.72351 1.00000
  Dy5 Dy 0.38087 0.77867 0.43527 1.00000
  Dy6 Dy 0.31846 0.85467 0.05236 1.00000
  Dy7 Dy 0.18154 0.35467 0.44764 1.00000
  Dy8 Dy 0.11913 0.27867 0.06473 1.00000
  Dy9 Dy 0.15076 0.05001 0.77649 1.00000
  Dy10 Dy 0.84924 0.94999 0.22351 1.00000
  Dy11 Dy 0.88087 0.72133 0.93527 1.00000
  Dy12 Dy 0.81846 0.64533 0.55236 1.00000
  Hg1 Hg 0.57709 0.88644 0.73835 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.42291 0.11356 0.26165 1.00000
  Hg4 Hg 0.07709 0.61356 0.23835 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.92291 0.38644 0.76165 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000

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