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DyTmHg2

Alexandria ALEX

Alex-ID: agm047333281 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式
DyTmHg2
Alex-ID
agm047333281
元素数
3
位点数
16
空间群
Pm-3m (#221)
晶系
cubic
体积
404.65
ų
晶胞参数 a
7.3965
Å
晶胞参数 b
7.3965
Å
晶胞参数 c
7.3965
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
DyTmHg2
Dy
4.00 · 25.0%
Tm
4.00 · 25.0%
Hg
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-0.4489
eV/atom
校正后总能量
-46.3705
eV
原始总能量
-46.3705
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
15.2877
总磁矩
0.0163
μB

其他信息

原型 ID

ABC2_12260_spg221

分解产物

DyTm4Hg5 DyHg

计算时间

2024-11-01 17:50:41.347440

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: agm047333281).

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 agm047333281
data_agm047333281
_cell_length_a     7.39653
_cell_length_b     7.39653
_cell_length_c     7.39653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.65386
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.24625 0.24625 0.75375 1.00000
  Hg2 Hg 0.24625 0.75375 0.75375 1.00000
  Hg3 Hg 0.75375 0.24625 0.24625 1.00000
  Hg4 Hg 0.75375 0.75375 0.24625 1.00000
  Hg5 Hg 0.24625 0.24625 0.24625 1.00000
  Hg6 Hg 0.75375 0.24625 0.75375 1.00000
  Hg7 Hg 0.24625 0.75375 0.24625 1.00000
  Hg8 Hg 0.75375 0.75375 0.75375 1.00000
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