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Dy3Tl2Ni

Alexandria ALEX

Alex-ID: agm003418686 · 空间群: C2/m (#12)

基础信息

化学式
Dy3Tl2Ni
Alex-ID
agm003418686
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
326.09
ų
晶胞参数 a
7.7297
Å
晶胞参数 b
6.6559
Å
晶胞参数 c
7.9044
Å
α 角
84.24
°
β 角
80.05
°
γ 角
54.50
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Tl2Ni
Dy
6.00 · 50.0%
Tl
4.00 · 33.3%
Ni
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1521
eV/atom
形成能
-0.2397
eV/atom
校正后总能量
-51.5322
eV
原始总能量
-51.5322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
8.9355
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1015_spg15

分解产物

Dy5Tl4 Dy2TlNi2 DyNi

计算时间

2022-02-13 18:33:57.002487

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: agm003418686).

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 agm003418686
data_agm003418686
_cell_length_a     7.72966
_cell_length_b     6.65585
_cell_length_c     7.90438
_cell_angle_alpha  84.23915
_cell_angle_beta   80.04561
_cell_angle_gamma  54.50256
_cell_volume       326.09488
_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 0.45371 0.64377 0.77619 1.00000
  Dy2 Dy 0.32924 1.00000 0.16993 1.00000
  Dy3 Dy 0.54629 0.35623 0.22381 1.00000
  Dy4 Dy 0.90252 0.64377 0.22381 1.00000
  Dy5 Dy 0.09748 0.35623 0.77619 1.00000
  Dy6 Dy 0.67076 0.00000 0.83007 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.14006 0.71989 0.50000 1.00000
  Tl4 Tl 0.85994 0.28011 0.50000 1.00000
  Ni1 Ni 0.70984 0.58032 1.00000 1.00000
  Ni2 Ni 0.29016 0.41968 0.00000 1.00000
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