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Dy3TlHg3

Alexandria ALEX

Alex-ID: agm005992940 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy3TlHg3
Alex-ID
agm005992940
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
382.36
ų
晶胞参数 a
7.1772
Å
晶胞参数 b
7.1772
Å
晶胞参数 c
7.4244
Å
α 角
89.70
°
β 角
89.70
°
γ 角
91.10
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3TlHg3
Dy
6.00 · 42.9%
Tl
2.00 · 14.3%
Hg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1183
eV/atom
形成能
-0.2849
eV/atom
校正后总能量
-38.5090
eV
原始总能量
-38.5090
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
9.3418
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_607_spg12

分解产物

Dy3Hg4 DyTl3 DyHg

计算时间

2023-08-07 19:51:41.198271

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: agm005992940).

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 agm005992940
data_agm005992940
_cell_length_a     7.17719
_cell_length_b     7.17719
_cell_length_c     7.42436
_cell_angle_alpha  89.69591
_cell_angle_beta   89.69591
_cell_angle_gamma  91.10199
_cell_volume       382.36217
_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 0.05547 0.05547 0.74646 1.00000
  Dy2 Dy 0.45613 0.04123 0.25433 1.00000
  Dy3 Dy 0.04123 0.45613 0.25433 1.00000
  Dy4 Dy 0.54387 0.95877 0.74567 1.00000
  Dy5 Dy 0.95877 0.54387 0.74567 1.00000
  Dy6 Dy 0.94453 0.94453 0.25354 1.00000
  Tl1 Tl 0.33254 0.33254 0.95925 1.00000
  Tl2 Tl 0.66746 0.66746 0.04075 1.00000
  Hg1 Hg 0.32955 0.32955 0.54335 1.00000
  Hg2 Hg 0.24484 0.75516 0.50000 1.00000
  Hg3 Hg 0.75516 0.24484 0.50000 1.00000
  Hg4 Hg 0.23647 0.76353 1.00000 1.00000
  Hg5 Hg 0.76353 0.23647 0.00000 1.00000
  Hg6 Hg 0.67045 0.67045 0.45665 1.00000
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