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DyThHg4

Alexandria ALEX

Alex-ID: agm005778520 · 空间群: Immm (#71)

基础信息

化学式
DyThHg4
Alex-ID
agm005778520
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
149.54
ų
晶胞参数 a
5.0295
Å
晶胞参数 b
6.0702
Å
晶胞参数 c
6.0702
Å
α 角
91.62
°
β 角
65.71
°
γ 角
65.71
°

组成

元素组成(原子分数)
组成信息
化学式
DyThHg4
Dy
1.00 · 16.7%
Th
1.00 · 16.7%
Hg
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-0.2675
eV/atom
校正后总能量
-15.0749
eV
原始总能量
-15.0749
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.1499
总磁矩
-0.0003
μB

其他信息

原型 ID

ABC4_1196_spg71

分解产物

Dy3Hg5 ThHg3 ThHg2

计算时间

2023-07-28 04:52:56.328747

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: agm005778520).

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 agm005778520
data_agm005778520
_cell_length_a     5.02946
_cell_length_b     6.07017
_cell_length_c     6.07017
_cell_angle_alpha  91.62483
_cell_angle_beta   65.70861
_cell_angle_gamma  65.70859
_cell_volume       149.54019
_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 0.49998 0.50000 0.50000 1.00000
  Th1 Th 0.99997 0.00000 0.00000 1.00000
  Hg1 Hg 0.74943 0.58376 0.91710 1.00000
  Hg2 Hg 0.74943 0.91710 0.58376 1.00000
  Hg3 Hg 0.25052 0.41624 0.08290 1.00000
  Hg4 Hg 0.25052 0.08290 0.41624 1.00000
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