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Dy4SnHg7

Alexandria ALEX

Alex-ID: agm003666429 · 空间群: C2/m (#12)

基础信息

化学式
Dy4SnHg7
Alex-ID
agm003666429
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
324.19
ų
晶胞参数 a
5.4584
Å
晶胞参数 b
9.6260
Å
晶胞参数 c
7.0102
Å
α 角
79.35
°
β 角
67.09
°
γ 角
73.53
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4SnHg7
Dy
4.00 · 33.3%
Sn
1.00 · 8.3%
Hg
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1944
eV/atom
形成能
-0.2122
eV/atom
校正后总能量
-27.4910
eV
原始总能量
-27.4910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
5.4067
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_87_spg12

分解产物

DyHg2 DySnHg

计算时间

2022-04-27 19:45:29.453651

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: agm003666429).

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 agm003666429
data_agm003666429
_cell_length_a     5.45841
_cell_length_b     9.62603
_cell_length_c     7.01016
_cell_angle_alpha  79.34507
_cell_angle_beta   67.08771
_cell_angle_gamma  73.52939
_cell_volume       324.19103
_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 0.58113 0.22501 0.61273 1.00000
  Dy2 Dy 0.41887 0.77499 0.38727 1.00000
  Dy3 Dy 0.73918 0.67956 0.84209 1.00000
  Dy4 Dy 0.26082 0.32044 0.15791 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80370 0.91632 0.47628 1.00000
  Hg2 Hg 0.19630 0.08368 0.52372 1.00000
  Hg3 Hg 0.07355 0.65465 0.19825 1.00000
  Hg4 Hg 0.92645 0.34535 0.80175 1.00000
  Hg5 Hg 0.35920 0.53753 0.74406 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.64080 0.46247 0.25594 1.00000
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