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DyTlHg6

Alexandria ALEX

Alex-ID: agm005770046 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
DyTlHg6
Alex-ID
agm005770046
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
348.44
ų
晶胞参数 a
6.3190
Å
晶胞参数 b
6.3190
Å
晶胞参数 c
10.7163
Å
α 角
72.85
°
β 角
72.85
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
DyTlHg6
Dy
1.00 · 12.5%
Tl
1.00 · 12.5%
Hg
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3641
eV/atom
形成能
0.2133
eV/atom
校正后总能量
-7.4290
eV
原始总能量
-7.4290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0799
eV
费米能级态密度
3.8470
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_667_spg166

分解产物

Tl4Hg3 DyHg3 Hg

计算时间

2023-07-24 20:12:26.064741

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: agm005770046).

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 agm005770046
data_agm005770046
_cell_length_a     6.31900
_cell_length_b     6.31900
_cell_length_c     10.71633
_cell_angle_alpha  72.85260
_cell_angle_beta   72.85260
_cell_angle_gamma  59.99999
_cell_volume       348.43633
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.24992 0.24992 0.76464 1.00000
  Hg2 Hg 0.24992 0.73553 0.76464 1.00000
  Hg3 Hg 0.26447 0.75008 0.23536 1.00000
  Hg4 Hg 0.75008 0.26447 0.23536 1.00000
  Hg5 Hg 0.75008 0.75008 0.23536 1.00000
  Hg6 Hg 0.73553 0.24992 0.76464 1.00000
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